N-(4-{3-methyl-1-[(3-methylphenyl)methyl]-6-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-4-yl}phenyl)acetamide

• ChemBase编号: 792563
• 分子式: C23H24N4O2
• 平均质量: 388.46226
• 单一同位素质量: 388.18992603
• SMILES: c12c(c(nn1Cc1cc(ccc1)C)C)C(CC(=O)N2)c1ccc(NC(=O)C)cc1
• Canonical SMILES: O=C1CC(c2ccc(cc2)NC(=O)C)c2c(N1)n(Cc1cccc(c1)C)nc2C
• InChI: InChI=1S/C23H24N4O2/c1-14-5-4-6-17(11-14)13-27-23-22(15(2)26-27)20(12-21(29)25-23)18-7-9-19(10-8-18)24-16(3)28/h4-11,20H,12-13H2,1-3H3,(H,24,28)(H,25,29)
• InChIKey: GUNWHNHYHPYBAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{3-methyl-1-[(3-methylphenyl)methyl]-6-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-4-yl}phenyl)acetamide
• IUPAC传统名: N-(4-{3-methyl-1-[(3-methylphenyl)methyl]-6-oxo-4H,5H,7H-pyrazolo[3,4-b]pyridin-4-yl}phenyl)acetamide
• 别名: N-{4-[3-methyl-1-(3-methylbenzyl)-6-oxo-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.1887865
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0611613
• LogD (pH = 7.4): 3.0615623
• Log P: 3.061568
• 摩尔折射率: 126.0945 cm^3
• 极化性: 42.47724 Å^3
• 极化表面积: 76.02 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: 3
• 质子供体: 2
• Log P: 2.93
• LOG S: -4.54
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 4