5-(6-methoxy-2-oxo-1,2,3,4-tetrahydroquinoline-4-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 673854
• 分子式: C18H19N5O4
• 平均质量: 369.37456
• 单一同位素质量: 369.14370411
• SMILES: c12c(n[nH]c2CCN(C(=O)C2c3c(NC(=O)C2)ccc(c3)OC)C1)C(=O)N
• Canonical SMILES: COc1ccc2c(c1)C(CC(=O)N2)C(=O)N1CCc2c(C1)c(n[nH]2)C(=O)N
• InChI: InChI=1S/C18H19N5O4/c1-27-9-2-3-13-10(6-9)11(7-15(24)20-13)18(26)23-5-4-14-12(8-23)16(17(19)25)22-21-14/h2-3,6,11H,4-5,7-8H2,1H3,(H2,19,25)(H,20,24)(H,21,22)
• InChIKey: ZVLPXUOAQHFAMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(6-methoxy-2-oxo-1,2,3,4-tetrahydroquinoline-4-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-(6-methoxy-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-[(6-methoxy-2-oxo-1,2,3,4-tetrahydro-4-quinolinyl)carbonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.077763
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.7826822
• LogD (pH = 7.4): -0.8621263
• Log P: -0.7815625
• 摩尔折射率: 98.8085 cm^3
• 极化性: 36.026875 Å^3
• 极化表面积: 130.41 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.68
• LOG S: -2.62
• 极化表面积: 130.41 Å^2
• 可自由旋转的化学键: 3