5-(1H-indole-5-carbonyl)-1-(2-methylpropyl)-N-(pyridin-3-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 764180
• 分子式: C26H28N6O2
• 平均质量: 456.53952
• 单一同位素质量: 456.22737417
• SMILES: c12c(nn(c1CCN(C2)C(=O)c1cc2c([nH]cc2)cc1)CC(C)C)C(=O)NCc1cnccc1
• Canonical SMILES: CC(Cn1nc(c2c1CCN(C2)C(=O)c1ccc2c(c1)cc[nH]2)C(=O)NCc1cccnc1)C
• InChI: InChI=1S/C26H28N6O2/c1-17(2)15-32-23-8-11-31(26(34)20-5-6-22-19(12-20)7-10-28-22)16-21(23)24(30-32)25(33)29-14-18-4-3-9-27-13-18/h3-7,9-10,12-13,17,28H,8,11,14-16H2,1-2H3,(H,29,33)
• InChIKey: PAVDBQNHNYVRQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1H-indole-5-carbonyl)-1-(2-methylpropyl)-N-(pyridin-3-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-(1H-indole-5-carbonyl)-1-(2-methylpropyl)-N-(pyridin-3-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-(1H-indol-5-ylcarbonyl)-1-isobutyl-N-(3-pyridinylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.898904
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.392264
• LogD (pH = 7.4): 2.4637785
• Log P: 2.464792
• 摩尔折射率: 142.6328 cm^3
• 极化性: 50.216087 Å^3
• 极化表面积: 95.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.47
• LOG S: -6.72
• 极化表面积: 95.91 Å^2
• 可自由旋转的化学键: 5