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

• ChemBase编号: 603746
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c12c(c(nn1C1CCCCC1)C)C(c1nc(ccc1O)C)CC(=O)N2
• Canonical SMILES: O=C1CC(c2nc(C)ccc2O)c2c(N1)n(nc2C)C1CCCCC1
• InChI: InChI=1S/C19H24N4O2/c1-11-8-9-15(24)18(20-11)14-10-16(25)21-19-17(14)12(2)22-23(19)13-6-4-3-5-7-13/h8-9,13-14,24H,3-7,10H2,1-2H3,(H,21,25)
• InChIKey: RHKXTAMJOUKKLQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.90373
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0464623
• LogD (pH = 7.4): 2.1109467
• Log P: 2.1252491
• 摩尔折射率: 106.6095 cm^3
• 极化性: 36.205013 Å^3
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.77
• LOG S: -4.04
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 2