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

• ChemBase编号: 778690
• 分子式: C18H20FN3O
• 平均质量: 313.3693032
• 单一同位素质量: 313.1590405
• SMILES: c12c(n(nc1C1CC1)C)NC(=O)CC2c1c(c(c(cc1)C)F)C
• Canonical SMILES: O=C1CC(c2ccc(c(c2C)F)C)c2c(N1)n(C)nc2C1CC1
• InChI: InChI=1S/C18H20FN3O/c1-9-4-7-12(10(2)16(9)19)13-8-14(23)20-18-15(13)17(11-5-6-11)21-22(18)3/h4,7,11,13H,5-6,8H2,1-3H3,(H,20,23)
• InChIKey: DAJHOBNGQMIZJX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.265091
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.5350404
• LogD (pH = 7.4): 3.5353003
• Log P: 3.535304
• 摩尔折射率: 99.2757 cm^3
• 极化性: 32.40305 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: 3.18
• LOG S: -4.2
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 2