N-[3-methyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-2-{1H-pyrazolo[3,4-b]pyridin-1-yl}acetamide

• ChemBase编号: 601150
• 分子式: C19H18N6O
• 平均质量: 346.38582
• 单一同位素质量: 346.15420923
• SMILES: c1(n(nc(c1)C)c1ccc(cc1)C)NC(=O)Cn1ncc2c1nccc2
• Canonical SMILES: O=C(Nc1cc(nn1c1ccc(cc1)C)C)Cn1ncc2c1nccc2
• InChI: InChI=1S/C19H18N6O/c1-13-5-7-16(8-6-13)25-17(10-14(2)23-25)22-18(26)12-24-19-15(11-21-24)4-3-9-20-19/h3-11H,12H2,1-2H3,(H,22,26)
• InChIKey: OAFMXJJUBDJRFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-methyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-2-{1H-pyrazolo[3,4-b]pyridin-1-yl}acetamide
• IUPAC传统名: N-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]-2-{pyrazolo[3,4-b]pyridin-1-yl}acetamide
• 别名: N-[3-methyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-2-(1H-pyrazolo[3,4-b]pyridin-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.751012
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3016806
• LogD (pH = 7.4): 2.3019543
• Log P: 2.3019598
• 摩尔折射率: 110.6944 cm^3
• 极化性: 38.15881 Å^3
• 极化表面积: 77.63 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: 4
• 质子供体: 1
• Log P: 3.07
• LOG S: -3.92
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 4