6-[1-(4-fluorophenyl)-2,2-dimethylcyclopropanecarbonyl]-2-(2-hydroxyethyl)-1H,2H,3H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-3-one

• ChemBase编号: 438251
• 分子式: C20H24FN3O3
• 平均质量: 373.4212632
• 单一同位素质量: 373.18016986
• SMILES: C1(C(C1)(C)C)(C(=O)N1Cc2c(c(=O)n([nH]2)CCO)CC1)c1ccc(cc1)F
• Canonical SMILES: OCCn1[nH]c2c(c1=O)CCN(C2)C(=O)C1(CC1(C)C)c1ccc(cc1)F
• InChI: InChI=1S/C20H24FN3O3/c1-19(2)12-20(19,13-3-5-14(21)6-4-13)18(27)23-8-7-15-16(11-23)22-24(9-10-25)17(15)26/h3-6,22,25H,7-12H2,1-2H3
• InChIKey: GGJWNVICTJZGQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[1-(4-fluorophenyl)-2,2-dimethylcyclopropanecarbonyl]-2-(2-hydroxyethyl)-1H,2H,3H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-3-one
• IUPAC传统名: 6-[1-(4-fluorophenyl)-2,2-dimethylcyclopropanecarbonyl]-2-(2-hydroxyethyl)-1H,4H,5H,7H-pyrazolo[3,4-c]pyridin-3-one
• 别名: 6-{[1-(4-fluorophenyl)-2,2-dimethylcyclopropyl]carbonyl}-2-(2-hydroxyethyl)-1,2,4,5,6,7-hexahydro-3H-pyrazolo[3,4-c]pyridin-3-one

理论计算性质

JChem

• Acid pKa: 15.523904
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9389483
• LogD (pH = 7.4): 0.93894845
• Log P: 0.93894845
• 摩尔折射率: 110.0522 cm^3
• 极化性: 37.57172 Å^3
• 极化表面积: 72.88 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: 2.12
• LOG S: -3.73
• 极化表面积: 78.33 Å^2
• 可自由旋转的化学键: 4