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

• ChemBase编号: 562892
• 分子式: C25H30N4O3
• 平均质量: 434.5307
• 单一同位素质量: 434.23179084
• SMILES: c12c(nn(c1CCN(C(=O)c1c(cc([nH]1)C)C)C2)CCCc1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)c1[nH]c(cc1C)C)CCCc1ccccc1
• InChI: InChI=1S/C25H30N4O3/c1-4-32-25(31)23-20-16-28(24(30)22-17(2)15-18(3)26-22)14-12-21(20)29(27-23)13-8-11-19-9-6-5-7-10-19/h5-7,9-10,15,26H,4,8,11-14,16H2,1-3H3
• InChIKey: SNYPWHTYRVDWBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-1-(3-phenylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-1-(3-phenylpropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 5-[(3,5-dimethyl-1H-pyrrol-2-yl)carbonyl]-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: 15.069815
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8714654
• LogD (pH = 7.4): 3.8714657
• Log P: 3.8714657
• 摩尔折射率: 136.941 cm^3
• 极化性: 46.837364 Å^3
• 极化表面积: 80.22 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: 4.34
• LOG S: -8.08
• 极化表面积: 80.22 Å^2
• 可自由旋转的化学键: 6