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

• ChemBase编号: 856696
• 分子式: C19H20N6O2
• 平均质量: 364.4011
• 单一同位素质量: 364.16477391
• SMILES: c12c(NC(=O)CC2c2cc(n3nc(cc3C)C)ccc2)[nH]nc1C(=O)NC
• Canonical SMILES: CNC(=O)c1n[nH]c2c1C(CC(=O)N2)c1cccc(c1)n1nc(cc1C)C
• InChI: InChI=1S/C19H20N6O2/c1-10-7-11(2)25(24-10)13-6-4-5-12(8-13)14-9-15(26)21-18-16(14)17(22-23-18)19(27)20-3/h4-8,14H,9H2,1-3H3,(H,20,27)(H2,21,22,23,26)
• InChIKey: HUGSWZMUBPMWSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-N-methyl-6-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridine-3-carboxamide
• IUPAC传统名: 4-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-N-methyl-6-oxo-1H,4H,5H,7H-pyrazolo[3,4-b]pyridine-3-carboxamide
• 别名: 4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-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: 7.751013
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.204155
• LogD (pH = 7.4): 1.0524666
• Log P: 1.2078336
• 摩尔折射率: 103.4762 cm^3
• 极化性: 38.02119 Å^3
• 极化表面积: 104.7 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: 4
• 质子供体: 3
• Log P: 1.41
• LOG S: -3.58
• 极化表面积: 104.7 Å^2
• 可自由旋转的化学键: 3