1-(4-{[3-(propan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}phenyl)-1H-1,2,4-triazole

• ChemBase编号: 719638
• 分子式: C18H22N6
• 平均质量: 322.40748
• 单一同位素质量: 322.19059473
• SMILES: c12c(n[nH]c1CCN(C2)Cc1ccc(n2ncnc2)cc1)C(C)C
• Canonical SMILES: CC(c1n[nH]c2c1CN(CC2)Cc1ccc(cc1)n1cncn1)C
• InChI: InChI=1S/C18H22N6/c1-13(2)18-16-10-23(8-7-17(16)21-22-18)9-14-3-5-15(6-4-14)24-12-19-11-20-24/h3-6,11-13H,7-10H2,1-2H3,(H,21,22)
• InChIKey: BPMBYBHSLJHGSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[3-(propan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}phenyl)-1H-1,2,4-triazole
• IUPAC传统名: 1-[4-({3-isopropyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)phenyl]-1,2,4-triazole
• 别名: 3-isopropyl-5-[4-(1H-1,2,4-triazol-1-yl)benzyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.730864
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.21838318
• LogD (pH = 7.4): 1.9381493
• Log P: 2.448679
• 摩尔折射率: 97.5269 cm^3
• 极化性: 36.44855 Å^3
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.65
• LOG S: -2.81
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 4