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

• ChemBase编号: 836598
• 分子式: C18H19N5O
• 平均质量: 321.37636
• 单一同位素质量: 321.15896025
• SMILES: c12c(C(c3c(nc([nH]3)CC)C)CC(=O)N2)cnn1c1ccccc1
• Canonical SMILES: CCc1nc(c([nH]1)C1CC(=O)Nc2c1cnn2c1ccccc1)C
• InChI: InChI=1S/C18H19N5O/c1-3-15-20-11(2)17(21-15)13-9-16(24)22-18-14(13)10-19-23(18)12-7-5-4-6-8-12/h4-8,10,13H,3,9H2,1-2H3,(H,20,21)(H,22,24)
• InChIKey: DUHOPEJNSMQZLH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.940308
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.5749337
• LogD (pH = 7.4): 1.6589788
• Log P: 1.7910995
• 摩尔折射率: 93.0129 cm^3
• 极化性: 35.171265 Å^3
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.93
• LOG S: -3.19
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 3