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

• ChemBase编号: 472386
• 分子式: C18H20N6O
• 平均质量: 336.391
• 单一同位素质量: 336.16985929
• SMILES: c12c(n[nH]c1CCN(C2)C)C(=O)NCc1cc(n2nccc2)ccc1
• Canonical SMILES: CN1CCc2c(C1)c(n[nH]2)C(=O)NCc1cccc(c1)n1cccn1
• InChI: InChI=1S/C18H20N6O/c1-23-9-6-16-15(12-23)17(22-21-16)18(25)19-11-13-4-2-5-14(10-13)24-8-3-7-20-24/h2-5,7-8,10H,6,9,11-12H2,1H3,(H,19,25)(H,21,22)
• InChIKey: LRMPGZOPDRBMTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-methyl-N-{[3-(pyrazol-1-yl)phenyl]methyl}-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-methyl-N-[3-(1H-pyrazol-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: 9.008373
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.42726135
• LogD (pH = 7.4): 1.0220077
• Log P: 1.1285105
• 摩尔折射率: 98.163 cm^3
• 极化性: 36.56732 Å^3
• 极化表面积: 78.84 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: 2
• Log P: 0.26
• LOG S: -3.19
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 4