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

• ChemBase编号: 825124
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c12c(c(nn1C1CCCCC1)C)C(c1c(ccc(c1)OC)O)CC(=O)N2
• Canonical SMILES: COc1ccc(c(c1)C1CC(=O)Nc2c1c(C)nn2C1CCCCC1)O
• InChI: InChI=1S/C20H25N3O3/c1-12-19-16(15-10-14(26-2)8-9-17(15)24)11-18(25)21-20(19)23(22-12)13-6-4-3-5-7-13/h8-10,13,16,24H,3-7,11H2,1-2H3,(H,21,25)
• InChIKey: YBECNTCYCPIFTL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.69642
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.923551
• LogD (pH = 7.4): 2.9218152
• Log P: 2.9239972
• 摩尔折射率: 111.036 cm^3
• 极化性: 37.853493 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: 2.91
• LOG S: -3.69
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 3