4-[2,5-dimethoxy-4-(methylsulfanyl)phenyl]-1-methyl-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 454593
• 分子式: C16H19N3O3S
• 平均质量: 333.40536
• 单一同位素质量: 333.11471248
• SMILES: c12c(NC(=O)CC1c1c(cc(c(c1)OC)SC)OC)n(nc2)C
• Canonical SMILES: COc1cc(SC)c(cc1C1CC(=O)Nc2c1cnn2C)OC
• InChI: InChI=1S/C16H19N3O3S/c1-19-16-11(8-17-19)9(6-15(20)18-16)10-5-13(22-3)14(23-4)7-12(10)21-2/h5,7-9H,6H2,1-4H3,(H,18,20)
• InChIKey: XSHCLGICWBCRKH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.286763
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7674124
• LogD (pH = 7.4): 1.7674663
• Log P: 1.7674676
• 摩尔折射率: 102.6715 cm^3
• 极化性: 34.43064 Å^3
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.16
• LOG S: -2.62
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 4