5-methyl-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 357865
• 分子式: C17H19N7O
• 平均质量: 337.37906
• 单一同位素质量: 337.16510826
• SMILES: c12c(n[nH]c1CCN(C2)C)C(=O)NCc1c(n2ncnc2)cccc1
• Canonical SMILES: CN1CCc2c(C1)c(n[nH]2)C(=O)NCc1ccccc1n1cncn1
• InChI: InChI=1S/C17H19N7O/c1-23-7-6-14-13(9-23)16(22-21-14)17(25)19-8-12-4-2-3-5-15(12)24-11-18-10-20-24/h2-5,10-11H,6-9H2,1H3,(H,19,25)(H,21,22)
• InChIKey: CVXYPZWDNYYLOU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.008096
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1138203
• LogD (pH = 7.4): 0.3354834
• Log P: 0.44196904
• 摩尔折射率: 97.3371 cm^3
• 极化性: 35.692913 Å^3
• 极化表面积: 91.73 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: 5
• 质子供体: 2
• Log P: -0.53
• LOG S: -2.52
• 极化表面积: 91.73 Å^2
• 可自由旋转的化学键: 4