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

• ChemBase编号: 367457
• 分子式: C17H15N5O3
• 平均质量: 337.3327
• 单一同位素质量: 337.11748937
• SMILES: c12c(n[nH]c2CCN(C(=O)c2c3c([nH]c(=O)c2)cccc3)C1)C(=O)N
• Canonical SMILES: O=C(c1cc(=O)[nH]c2c1cccc2)N1CCc2c(C1)c(n[nH]2)C(=O)N
• InChI: InChI=1S/C17H15N5O3/c18-16(24)15-11-8-22(6-5-13(11)20-21-15)17(25)10-7-14(23)19-12-4-2-1-3-9(10)12/h1-4,7H,5-6,8H2,(H2,18,24)(H,19,23)(H,20,21)
• InChIKey: OVWZVYOCUUXOIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-oxo-1,2-dihydroquinoline-4-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-(2-oxo-1H-quinoline-4-carbonyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-[(2-oxo-1,2-dihydro-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: 8.07761
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.2761455
• LogD (pH = 7.4): -0.35561472
• Log P: -0.27502504
• 摩尔折射率: 93.1979 cm^3
• 极化性: 33.296448 Å^3
• 极化表面积: 121.18 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.76
• LOG S: -2.32
• 极化表面积: 124.94 Å^2
• 可自由旋转的化学键: 2