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

• ChemBase编号: 385108
• 分子式: C23H28N4O4
• 平均质量: 424.49282
• 单一同位素质量: 424.2110554
• SMILES: c12c(nn(c1CCN(C2)C(=O)[C@H]1NC(=O)CC1)CCCc1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)[C@@H]1CCC(=O)N1)CCCc1ccccc1
• InChI: InChI=1S/C23H28N4O4/c1-2-31-23(30)21-17-15-26(22(29)18-10-11-20(28)24-18)14-12-19(17)27(25-21)13-6-9-16-7-4-3-5-8-16/h3-5,7-8,18H,2,6,9-15H2,1H3,(H,24,28)/t18-/m0/s1
• InChIKey: FIDKXLNVOJHMGN-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-[(2S)-5-oxopyrrolidine-2-carbonyl]-1-(3-phenylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-[(2S)-5-oxopyrrolidine-2-carbonyl]-1-(3-phenylpropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 5-(5-oxo-L-prolyl)-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: 10.854123
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6380975
• LogD (pH = 7.4): 1.6379641
• Log P: 1.6380994
• 摩尔折射率: 126.8874 cm^3
• 极化性: 44.098118 Å^3
• 极化表面积: 93.53 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: 6
• 质子供体: 1
• Log P: 1.57
• LOG S: -3.96
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 6