3-(4-fluorophenyl)-4-(2-methoxypyridin-3-yl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 630372
• 分子式: C18H15FN4O2
• 平均质量: 338.3357032
• 单一同位素质量: 338.11790396
• SMILES: c12c(NC(=O)CC2c2c(nccc2)OC)[nH]nc1c1ccc(cc1)F
• Canonical SMILES: COc1ncccc1C1CC(=O)Nc2c1c(n[nH]2)c1ccc(cc1)F
• InChI: InChI=1S/C18H15FN4O2/c1-25-18-12(3-2-8-20-18)13-9-14(24)21-17-15(13)16(22-23-17)10-4-6-11(19)7-5-10/h2-8,13H,9H2,1H3,(H2,21,22,23,24)
• InChIKey: UKVWQLVWGPYHFT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.741628
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.724984
• LogD (pH = 7.4): 2.7256052
• Log P: 2.7258084
• 摩尔折射率: 91.3706 cm^3
• 极化性: 34.950825 Å^3
• 极化表面积: 79.9 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: 4
• 质子供体: 2
• Log P: 2.93
• LOG S: -4.17
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 3