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

• ChemBase编号: 316985
• 分子式: C19H17N5O3
• 平均质量: 363.36998
• 单一同位素质量: 363.13313943
• SMILES: c12c(NC(=O)CC2c2cnc(Oc3ccccc3)cc2)[nH]nc1C(=O)NC
• Canonical SMILES: CNC(=O)c1n[nH]c2c1C(CC(=O)N2)c1ccc(nc1)Oc1ccccc1
• InChI: InChI=1S/C19H17N5O3/c1-20-19(26)17-16-13(9-14(25)22-18(16)24-23-17)11-7-8-15(21-10-11)27-12-5-3-2-4-6-12/h2-8,10,13H,9H2,1H3,(H,20,26)(H2,22,23,24,25)
• InChIKey: OWDGEZXPUVOYNS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.7505374
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.6657186
• LogD (pH = 7.4): 1.512659
• Log P: 1.6681559
• 摩尔折射率: 99.7707 cm^3
• 极化性: 36.87274 Å^3
• 极化表面积: 109.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.42
• LOG S: -3.52
• 极化表面积: 109.0 Å^2
• 可自由旋转的化学键: 4