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

• ChemBase编号: 729094
• 分子式: C16H18FN3O2
• 平均质量: 303.3314232
• 单一同位素质量: 303.13830505
• SMILES: c12c(c(nn1CCC)C)C(c1c(cc(cc1)F)O)CC(=O)N2
• Canonical SMILES: CCCn1nc(c2c1NC(=O)CC2c1ccc(cc1O)F)C
• InChI: InChI=1S/C16H18FN3O2/c1-3-6-20-16-15(9(2)19-20)12(8-14(22)18-16)11-5-4-10(17)7-13(11)21/h4-5,7,12,21H,3,6,8H2,1-2H3,(H,18,22)
• InChIKey: VFEUMMOEADPONE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.326004
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3033366
• LogD (pH = 7.4): 2.2561028
• Log P: 2.30443
• 摩尔折射率: 93.0476 cm^3
• 极化性: 30.240044 Å^3
• 极化表面积: 67.15 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: 2
• Log P: 2.04
• LOG S: -2.58
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 3