3-[3-methyl-1-(2-methylphenyl)-6-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-4-yl]benzonitrile

• ChemBase编号: 315959
• 分子式: C21H18N4O
• 平均质量: 342.39382
• 单一同位素质量: 342.14806122
• SMILES: c12n(nc(c1C(c1cc(C#N)ccc1)CC(=O)N2)C)c1c(C)cccc1
• Canonical SMILES: N#Cc1cccc(c1)C1CC(=O)Nc2c1c(C)nn2c1ccccc1C
• InChI: InChI=1S/C21H18N4O/c1-13-6-3-4-9-18(13)25-21-20(14(2)24-25)17(11-19(26)23-21)16-8-5-7-15(10-16)12-22/h3-10,17H,11H2,1-2H3,(H,23,26)
• InChIKey: LOLIWXMPEYWPPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-methyl-1-(2-methylphenyl)-6-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-4-yl]benzonitrile
• IUPAC传统名: 3-[3-methyl-1-(2-methylphenyl)-6-oxo-4H,5H,7H-pyrazolo[3,4-b]pyridin-4-yl]benzonitrile
• 别名: 3-[3-methyl-1-(2-methylphenyl)-6-oxo-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridin-4-yl]benzonitrile

理论计算性质

JChem

• Acid pKa: 12.954507
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.61325
• LogD (pH = 7.4): 3.6134357
• Log P: 3.613439
• 摩尔折射率: 101.7988 cm^3
• 极化性: 38.350292 Å^3
• 极化表面积: 70.71 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.29
• LOG S: -4.77
• 极化表面积: 70.71 Å^2
• 可自由旋转的化学键: 2