ethyl 5-(1H-indol-3-ylmethyl)-1-(3-methylbutyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 686251
• 分子式: C23H30N4O2
• 平均质量: 394.5099
• 单一同位素质量: 394.23687622
• SMILES: c12c(nn(c1CCN(C2)Cc1c[nH]c2c1cccc2)CCC(C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)Cc1c[nH]c2c1cccc2)CCC(C)C
• InChI: InChI=1S/C23H30N4O2/c1-4-29-23(28)22-19-15-26(11-10-21(19)27(25-22)12-9-16(2)3)14-17-13-24-20-8-6-5-7-18(17)20/h5-8,13,16,24H,4,9-12,14-15H2,1-3H3
• InChIKey: CRNMMQGWFOUBTL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.972975
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5784702
• LogD (pH = 7.4): 3.918214
• Log P: 4.0539794
• 摩尔折射率: 127.3248 cm^3
• 极化性: 45.425407 Å^3
• 极化表面积: 63.15 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.78
• LOG S: -5.79
• 极化表面积: 63.15 Å^2
• 可自由旋转的化学键: 5