ethyl 1-ethyl-5-(1H-indole-2-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 586320
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: c12c(nn(c1CCN(C(=O)c1[nH]c3c(c1)cccc3)C2)CC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)c1cc2c([nH]1)cccc2)CC
• InChI: InChI=1S/C20H22N4O3/c1-3-24-17-9-10-23(12-14(17)18(22-24)20(26)27-4-2)19(25)16-11-13-7-5-6-8-15(13)21-16/h5-8,11,21H,3-4,9-10,12H2,1-2H3
• InChIKey: VKPOQUXOCGXUOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-ethyl-5-(1H-indole-2-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 1-ethyl-5-(1H-indole-2-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-ethyl-5-(1H-indol-2-ylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 12.321858
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0764656
• LogD (pH = 7.4): 2.0764613
• Log P: 2.0764658
• 摩尔折射率: 113.8578 cm^3
• 极化性: 39.441795 Å^3
• 极化表面积: 80.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.78
• LOG S: -5.99
• 极化表面积: 80.22 Å^2
• 可自由旋转的化学键: 2