ethyl 5-(2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carbonyl)-1-(3-phenylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 401096
• 分子式: C28H32N4O4
• 平均质量: 488.57808
• 单一同位素质量: 488.24235552
• SMILES: c12c(nn(c1CCN(C(=O)c1c(=O)[nH]c3c(c1)CCCC3)C2)CCCc1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)c1cc2CCCCc2[nH]c1=O)CCCc1ccccc1
• InChI: InChI=1S/C28H32N4O4/c1-2-36-28(35)25-22-18-31(27(34)21-17-20-12-6-7-13-23(20)29-26(21)33)16-14-24(22)32(30-25)15-8-11-19-9-4-3-5-10-19/h3-5,9-10,17H,2,6-8,11-16,18H2,1H3,(H,29,33)
• InChIKey: ZYDCRTRLYSMFCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-(2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carbonyl)-1-(3-phenylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-(2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)-1-(3-phenylpropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 5-[(2-oxo-1,2,5,6,7,8-hexahydro-3-quinolinyl)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: 10.963376
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0806715
• LogD (pH = 7.4): 3.080568
• Log P: 3.0806732
• 摩尔折射率: 150.3431 cm^3
• 极化性: 52.070858 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: 3.68
• LOG S: -8.0
• 极化表面积: 97.29 Å^2
• 可自由旋转的化学键: 6