N-(2-ethyl-4-{1H-pyrazolo[3,4-b]pyridin-1-yl}phenyl)acetamide

• ChemBase编号: 634534
• 分子式: C16H16N4O
• 平均质量: 280.32444
• 单一同位素质量: 280.13241115
• SMILES: n1(ncc2c1nccc2)c1cc(c(NC(=O)C)cc1)CC
• Canonical SMILES: CCc1cc(ccc1NC(=O)C)n1ncc2c1nccc2
• InChI: InChI=1S/C16H16N4O/c1-3-12-9-14(6-7-15(12)19-11(2)21)20-16-13(10-18-20)5-4-8-17-16/h4-10H,3H2,1-2H3,(H,19,21)
• InChIKey: CBEQPITZHQCGNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-ethyl-4-{1H-pyrazolo[3,4-b]pyridin-1-yl}phenyl)acetamide
• IUPAC传统名: N-(2-ethyl-4-{pyrazolo[3,4-b]pyridin-1-yl}phenyl)acetamide
• 别名: N-[2-ethyl-4-(1H-pyrazolo[3,4-b]pyridin-1-yl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.660421
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4234252
• LogD (pH = 7.4): 2.423432
• Log P: 2.4234324
• 摩尔折射率: 83.0483 cm^3
• 极化性: 31.844418 Å^3
• 极化表面积: 59.81 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: 3
• 质子供体: 1
• Log P: 2.3
• LOG S: -3.21
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 3