![CAS 172606-26-7 1H-Pyrazole, 1,1′,1”-[(2,4,6-trimethyl-1,3,5-benzenetriyl)tris(methylene)]tris- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/172606-26-7.gif)
CAS RN: 172606-26-7
1H-Pyrazole, 1,1′,1”-[(2,4,6-trimethyl-1,3,5-benzenetriyl)tris(methylene)]tris-
Product Availability
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1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250509 | 100mg / 250mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS172606-26-7
- Purity/Analytical Methods: >99.0%
172606-26-7 / 1-[[2,4,6-trimethyl-3,5-bis(pyrazol-1-ylmethyl)phenyl]methyl]pyrazole
Basic Information
CAS
172606-26-7
Multi CAS
No
Molecular Formula
C21H24N6
Molecular Weight
360.500000
Exact Mass
360.206245
SMILES
CC1=C(C(=C(C(=C1CN2C=CC=N2)C)CN3C=CC=N3)C)CN4C=CC=N4
InChI
InChI=1S/C21H24N6/c1-16-19(13-25-10-4-7-22-25)17(2)21(15-27-12-6-9-24-27)18(3)20(16)14-26-11-5-8-23-26/h4-12H,13-15H2,1-3H3
InChIKey
CUDJQSYCKFFLRN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
21
Fraction Csp3
0.29
Rotatable bonds
6
H-bond acceptors
6
Molar refractivity
104.64
TPSA
53.46
LogP / Solubility
WLOGP
3.35
MLOGP
2.96
XLogP3
2.7
Consensus LogP
3
Log S (ESOL)
-4.36
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.93
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.5
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.54
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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