1-[(2-chlorophenyl)methyl]-4-(2-ethyl-4-methyl-1H-imidazol-5-yl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 726663
• 分子式: C19H20ClN5O
• 平均质量: 369.848
• 单一同位素质量: 369.13563797
• SMILES: c12c(C(c3c(nc([nH]3)CC)C)CC(=O)N2)cnn1Cc1c(Cl)cccc1
• Canonical SMILES: CCc1nc(c([nH]1)C1CC(=O)Nc2c1cnn2Cc1ccccc1Cl)C
• InChI: InChI=1S/C19H20ClN5O/c1-3-16-22-11(2)18(23-16)13-8-17(26)24-19-14(13)9-21-25(19)10-12-6-4-5-7-15(12)20/h4-7,9,13H,3,8,10H2,1-2H3,(H,22,23)(H,24,26)
• InChIKey: SSOZADBMOXFGOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-chlorophenyl)methyl]-4-(2-ethyl-4-methyl-1H-imidazol-5-yl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 1-[(2-chlorophenyl)methyl]-4-(2-ethyl-5-methyl-3H-imidazol-4-yl)-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 1-(2-chlorobenzyl)-4-(2-ethyl-4-methyl-1H-imidazol-5-yl)-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

理论计算性质

JChem

• Acid pKa: 13.199771
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2454683
• LogD (pH = 7.4): 2.3295379
• Log P: 2.461659
• 摩尔折射率: 112.972 cm^3
• 极化性: 38.14737 Å^3
• 极化表面积: 75.6 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: 2.47
• LOG S: -4.01
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 4