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

• ChemBase编号: 462612
• 分子式: C21H24N4O4
• 平均质量: 396.43966
• 单一同位素质量: 396.17975527
• SMILES: c12c(nn(c1CCN(C(=O)c1[nH]c3c(c1)cccc3)C2)CCOC)C(=O)OCC
• Canonical SMILES: COCCn1nc(c2c1CCN(C2)C(=O)c1cc2c([nH]1)cccc2)C(=O)OCC
• InChI: InChI=1S/C21H24N4O4/c1-3-29-21(27)19-15-13-24(9-8-18(15)25(23-19)10-11-28-2)20(26)17-12-14-6-4-5-7-16(14)22-17/h4-7,12,22H,3,8-11,13H2,1-2H3
• InChIKey: QADQWJMLBUYKEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-(1H-indole-2-carbonyl)-1-(2-methoxyethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-(1H-indole-2-carbonyl)-1-(2-methoxyethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 5-(1H-indol-2-ylcarbonyl)-1-(2-methoxyethyl)-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: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6726822
• LogD (pH = 7.4): 1.6726779
• Log P: 1.6726824
• 摩尔折射率: 120.1527 cm^3
• 极化性: 41.984844 Å^3
• 极化表面积: 89.45 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.18
• LOG S: -5.71
• 极化表面积: 89.45 Å^2
• 可自由旋转的化学键: 4