N-benzyl-5-(1H-indazole-3-carbonyl)-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 536687
• 分子式: C23H22N6O2
• 平均质量: 414.45978
• 单一同位素质量: 414.18042397
• SMILES: c12c(nn(c1CCN(C(=O)c1n[nH]c3c1cccc3)C2)C)C(=O)NCc1ccccc1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)C(=O)c1n[nH]c2c1cccc2)C)NCc1ccccc1
• InChI: InChI=1S/C23H22N6O2/c1-28-19-11-12-29(23(31)21-16-9-5-6-10-18(16)25-26-21)14-17(19)20(27-28)22(30)24-13-15-7-3-2-4-8-15/h2-10H,11-14H2,1H3,(H,24,30)(H,25,26)
• InChIKey: PVLIVZQSNGKWGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-5-(1H-indazole-3-carbonyl)-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N-benzyl-5-(1H-indazole-3-carbonyl)-1-methyl-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-benzyl-5-(1H-indazol-3-ylcarbonyl)-1-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.19246
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.048302
• LogD (pH = 7.4): 2.0476289
• Log P: 2.0483115
• 摩尔折射率: 129.6021 cm^3
• 极化性: 44.713863 Å^3
• 极化表面积: 95.91 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: 2.34
• LOG S: -6.54
• 极化表面积: 95.91 Å^2
• 可自由旋转的化学键: 4