4-(8-hydroxyquinolin-2-yl)-N-methyl-6-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridine-3-carboxamide

• ChemBase编号: 496349
• 分子式: C17H15N5O3
• 平均质量: 337.3327
• 单一同位素质量: 337.11748937
• SMILES: c12c(NC(=O)CC2c2nc3c(O)cccc3cc2)[nH]nc1C(=O)NC
• Canonical SMILES: CNC(=O)c1n[nH]c2c1C(CC(=O)N2)c1ccc2c(n1)c(O)ccc2
• InChI: InChI=1S/C17H15N5O3/c1-18-17(25)15-13-9(7-12(24)20-16(13)22-21-15)10-6-5-8-3-2-4-11(23)14(8)19-10/h2-6,9,23H,7H2,1H3,(H,18,25)(H2,20,21,22,24)
• InChIKey: BVLYIPGWGAFUSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(8-hydroxyquinolin-2-yl)-N-methyl-6-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridine-3-carboxamide
• IUPAC传统名: 4-(8-hydroxyquinolin-2-yl)-N-methyl-6-oxo-1H,4H,5H,7H-pyrazolo[3,4-b]pyridine-3-carboxamide
• 别名: 4-(8-hydroxyquinolin-2-yl)-N-methyl-6-oxo-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 7.7261033
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 0.7637387
• LogD (pH = 7.4): 0.61027616
• Log P: 0.77505606
• 摩尔折射率: 90.8776 cm^3
• 极化性: 34.644875 Å^3
• 极化表面积: 120.0 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: 5
• 质子供体: 4
• Log P: 0.75
• LOG S: -1.73
• 极化表面积: 120.0 Å^2
• 可自由旋转的化学键: 2