ethyl 5-[3-(1H-indol-3-yl)propanoyl]-1-(3-phenylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 467136
• 分子式: C29H32N4O3
• 平均质量: 484.58938
• 单一同位素质量: 484.2474409
• SMILES: c12c(nn(c1CCN(C2)C(=O)CCc1c[nH]c2c1cccc2)CCCc1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)CCc1c[nH]c2c1cccc2)CCCc1ccccc1
• InChI: InChI=1S/C29H32N4O3/c1-2-36-29(35)28-24-20-32(27(34)15-14-22-19-30-25-13-7-6-12-23(22)25)18-16-26(24)33(31-28)17-8-11-21-9-4-3-5-10-21/h3-7,9-10,12-13,19,30H,2,8,11,14-18,20H2,1H3
• InChIKey: GBJNAQUCTQRTKD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.165247
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.6820936
• LogD (pH = 7.4): 4.6820936
• Log P: 4.6820936
• 摩尔折射率: 151.8527 cm^3
• 极化性: 54.699783 Å^3
• 极化表面积: 80.22 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.98
• LOG S: -8.17
• 极化表面积: 80.22 Å^2
• 可自由旋转的化学键: 8