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CAS 136609-53-5 1-(5-((4,5-DIPHENYL-1H-IMIDAZOL-2-YL)SULFINYL)PENTYL)-3,5-DIMETHYL-1H-PYRAZOLE molecular structure lightbox
CAS RN: 136609-53-5

1-(5-((4,5-DIPHENYL-1H-IMIDAZOL-2-YL)SULFINYL)PENTYL)-3,5-DIMETHYL-1H-PYRAZOLE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250213 1mg / 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS136609-53-5
  • Purity/Analytical Methods: >99.0%
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136609-53-5 / 1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfinyl]pentyl]-3,5-dimethylpyrazole

Standard CAS: 136609-53-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
136609-53-5
Multi CAS
No
Molecular Formula
C25H28N4OS
Molecular Weight
432.600000
Exact Mass
432.198383
SMILES
CC1=CC(=NN1CCCCCS(=O)C2=NC(=C(N2)C3=CC=CC=C3)C4=CC=CC=C4)C
InChI
InChI=1S/C25H28N4OS/c1-19-18-20(2)29(28-19)16-10-5-11-17-31(30)25-26-23(21-12-6-3-7-13-21)24(27-25)22-14-8-4-9-15-22/h3-4,6-9,12-15,18H,5,10-11,16-17H2,1-2H3,(H,26,27)
InChIKey
POQMHHDKXWTFHB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
22
Fraction Csp3
0.28
Rotatable bonds
9
H-bond acceptors
4
H-bond donors
1
Molar refractivity
126.29
TPSA
63.57

LogP / Solubility

WLOGP
5.54
MLOGP
4.9
XLogP3
4.6
Consensus LogP
5.01
Log S (ESOL)
-5.94
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.1
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.15
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.43

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5

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