1-(1,1-dioxo-1λ6-thiolan-3-yl)-3-methyl-6-(4-methylphenyl)-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid

• ChemBase编号: 115359
• 分子式: C19H19N3O4S
• 平均质量: 385.43686
• 单一同位素质量: 385.1096271
• SMILES: c12n(nc(c1c(cc(n2)c1ccc(cc1)C)C(=O)O)C)C1CS(=O)(=O)CC1
• Canonical SMILES: Cc1ccc(cc1)c1cc(C(=O)O)c2c(n1)n(nc2C)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C19H19N3O4S/c1-11-3-5-13(6-4-11)16-9-15(19(23)24)17-12(2)21-22(18(17)20-16)14-7-8-27(25,26)10-14/h3-6,9,14H,7-8,10H2,1-2H3,(H,23,24)
• InChIKey: RPANQLKFUJMVSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1,1-dioxo-1λ^6-thiolan-3-yl)-3-methyl-6-(4-methylphenyl)-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
• IUPAC传统名: 1-(1,1-dioxo-1λ^6-thiolan-3-yl)-3-methyl-6-(4-methylphenyl)pyrazolo[3,4-b]pyridine-4-carboxylic acid
• 别名: 1-(1,1-dioxidotetrahydro-3-thienyl)-3-methyl-6-(4-methylphenyl)-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid

登记号

• MDL号: MFCD11986486
• PubChem SID: 162101298
• PubChem CID: 44116720

理论计算性质

• Acid pKa: 3.5177183
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.29762086
• LogD (pH = 7.4): -1.6873152
• Log P: 1.5433924
• 摩尔折射率: 111.2889 cm^3
• 极化性: 40.70576 Å^3
• 极化表面积: 102.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 分配系数: 2.05153

产品相关信息

• 纯度: 95+%