2-{3-methyl-4-[2-(methylsulfanyl)ethyl]-6-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-1-yl}acetic acid

• ChemBase编号: 843007
• 分子式: C12H17N3O3S
• 平均质量: 283.34668
• 单一同位素质量: 283.09906242
• SMILES: c12n(nc(c1C(CC(=O)N2)CCSC)C)CC(=O)O
• Canonical SMILES: CSCCC1CC(=O)Nc2c1c(C)nn2CC(=O)O
• InChI: InChI=1S/C12H17N3O3S/c1-7-11-8(3-4-19-2)5-9(16)13-12(11)15(14-7)6-10(17)18/h8H,3-6H2,1-2H3,(H,13,16)(H,17,18)
• InChIKey: QBSNRASTXIRPPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-methyl-4-[2-(methylsulfanyl)ethyl]-6-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-1-yl}acetic acid
• IUPAC传统名: {3-methyl-4-[2-(methylsulfanyl)ethyl]-6-oxo-4H,5H,7H-pyrazolo[3,4-b]pyridin-1-yl}acetic acid
• 别名: {3-methyl-4-[2-(methylthio)ethyl]-6-oxo-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridin-1-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 3.6151342
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3662374
• LogD (pH = 7.4): -2.7828789
• Log P: 0.34176996
• 摩尔折射率: 84.7766 cm^3
• 极化性: 27.754915 Å^3
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.13
• LOG S: -2.69
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 5