1-ethyl-4-(3-fluoro-2,4-dimethylphenyl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 467353
• 分子式: C16H18FN3O
• 平均质量: 287.3320232
• 单一同位素质量: 287.14339043
• SMILES: c12c(NC(=O)CC1c1c(c(c(cc1)C)F)C)n(nc2)CC
• Canonical SMILES: CCn1ncc2c1NC(=O)CC2c1ccc(c(c1C)F)C
• InChI: InChI=1S/C16H18FN3O/c1-4-20-16-13(8-18-20)12(7-14(21)19-16)11-6-5-9(2)15(17)10(11)3/h5-6,8,12H,4,7H2,1-3H3,(H,19,21)
• InChIKey: CWJQGXKXZPQMPG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.264304
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9808939
• LogD (pH = 7.4): 2.9809444
• Log P: 2.9809456
• 摩尔折射率: 92.0336 cm^3
• 极化性: 29.531164 Å^3
• 极化表面积: 46.92 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: 2
• 质子供体: 1
• Log P: 2.77
• LOG S: -3.66
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 2