4-(4-fluoro-3-methoxyphenyl)-1-phenyl-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 346024
• 分子式: C19H16FN3O2
• 平均质量: 337.3476432
• 单一同位素质量: 337.12265499
• SMILES: c12c(C(c3cc(c(cc3)F)OC)CC(=O)N2)cnn1c1ccccc1
• Canonical SMILES: COc1cc(ccc1F)C1CC(=O)Nc2c1cnn2c1ccccc1
• InChI: InChI=1S/C19H16FN3O2/c1-25-17-9-12(7-8-16(17)20)14-10-18(24)22-19-15(14)11-21-23(19)13-5-3-2-4-6-13/h2-9,11,14H,10H2,1H3,(H,22,24)
• InChIKey: PWFRWIDBRRQSHZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.958699
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0975597
• LogD (pH = 7.4): 3.0975807
• Log P: 3.097582
• 摩尔折射率: 93.1241 cm^3
• 极化性: 35.16318 Å^3
• 极化表面积: 56.15 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: 1
• Log P: 3.32
• LOG S: -4.49
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 3