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

• ChemBase编号: 734817
• 分子式: C25H26N4O2
• 平均质量: 414.49954
• 单一同位素质量: 414.20557609
• SMILES: c12c(nn(c1CCN(C2)Cc1c[nH]c2c1cccc2)Cc1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)Cc1c[nH]c2c1cccc2)Cc1ccccc1
• InChI: InChI=1S/C25H26N4O2/c1-2-31-25(30)24-21-17-28(16-19-14-26-22-11-7-6-10-20(19)22)13-12-23(21)29(27-24)15-18-8-4-3-5-9-18/h3-11,14,26H,2,12-13,15-17H2,1H3
• InChIKey: IAYRZKDJPWBDOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-benzyl-5-(1H-indol-3-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 1-benzyl-5-(1H-indol-3-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-benzyl-5-(1H-indol-3-ylmethyl)-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): 2.6819737
• LogD (pH = 7.4): 4.028928
• Log P: 4.1675344
• 摩尔折射率: 133.5152 cm^3
• 极化性: 47.663666 Å^3
• 极化表面积: 63.15 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: 5
• 质子供体: 1
• Log P: 4.56
• LOG S: -6.0
• 极化表面积: 63.15 Å^2
• 可自由旋转的化学键: 5