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

• ChemBase编号: 846274
• 分子式: C16H16N4O
• 平均质量: 280.32444
• 单一同位素质量: 280.13241115
• SMILES: n1(ncc2c1nccc2)c1cc(NC(=O)C(C)C)ccc1
• Canonical SMILES: O=C(C(C)C)Nc1cccc(c1)n1ncc2c1nccc2
• InChI: InChI=1S/C16H16N4O/c1-11(2)16(21)19-13-6-3-7-14(9-13)20-15-12(10-18-20)5-4-8-17-15/h3-11H,1-2H3,(H,19,21)
• InChIKey: MZQGNHQJNVMLIG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 31.925468 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
• Acid pKa: 13.819709
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7089574
• LogD (pH = 7.4): 2.708964
• Log P: 2.7089643
• 摩尔折射率: 82.6075 cm^3

Provided by Chembridge

• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1
• Log P: 2.98
• LOG S: -3.79