4-(3-fluoro-4-hydroxy-5-methoxyphenyl)-3-methyl-1-(propan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 412135
• 分子式: C17H20FN3O3
• 平均质量: 333.3574032
• 单一同位素质量: 333.14886974
• SMILES: c12c(c(nn1C(C)C)C)C(c1cc(c(c(c1)OC)O)F)CC(=O)N2
• Canonical SMILES: COc1cc(cc(c1O)F)C1CC(=O)Nc2c1c(C)nn2C(C)C
• InChI: InChI=1S/C17H20FN3O3/c1-8(2)21-17-15(9(3)20-21)11(7-14(22)19-17)10-5-12(18)16(23)13(6-10)24-4/h5-6,8,11,23H,7H2,1-4H3,(H,19,22)
• InChIKey: BMSDVQJWOHFCAC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.022467
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0402582
• LogD (pH = 7.4): 2.0306542
• Log P: 2.0408115
• 摩尔折射率: 99.4056 cm^3
• 极化性: 32.788998 Å^3
• 极化表面积: 76.38 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: 1.83
• LOG S: -3.19
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 3