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

• ChemBase编号: 654201
• 分子式: C26H28N6O2
• 平均质量: 456.53952
• 单一同位素质量: 456.22737417
• SMILES: c12c(nn(c1CCN(C(=O)c1[nH]c3c(c1)cccc3)C2)CC(C)C)C(=O)NCc1cnccc1
• Canonical SMILES: CC(Cn1nc(c2c1CCN(C2)C(=O)c1cc2c([nH]1)cccc2)C(=O)NCc1cccnc1)C
• InChI: InChI=1S/C26H28N6O2/c1-17(2)15-32-23-9-11-31(26(34)22-12-19-7-3-4-8-21(19)29-22)16-20(23)24(30-32)25(33)28-14-18-6-5-10-27-13-18/h3-8,10,12-13,17,29H,9,11,14-16H2,1-2H3,(H,28,33)
• InChIKey: BRDYTHHAJUOEPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1H-indole-2-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-2-carbonyl)-1-(2-methylpropyl)-N-(pyridin-3-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-(1H-indol-2-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: 12.310616
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.312265
• LogD (pH = 7.4): 2.383775
• Log P: 2.3847933
• 摩尔折射率: 142.5103 cm^3
• 极化性: 50.22339 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: 2.58
• LOG S: -7.12
• 极化表面积: 95.91 Å^2
• 可自由旋转的化学键: 5