4-[2-(methylsulfanyl)ethyl]-2H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 660383
• 分子式: C9H13N3OS
• 平均质量: 211.28402
• 单一同位素质量: 211.07793305
• SMILES: c12c(C(CC(=O)N1)CCSC)c[nH]n2
• Canonical SMILES: CSCCC1CC(=O)Nc2c1c[nH]n2
• InChI: InChI=1S/C9H13N3OS/c1-14-3-2-6-4-8(13)11-9-7(6)5-10-12-9/h5-6H,2-4H2,1H3,(H2,10,11,12,13)
• InChIKey: LXMQFCKQFTYDCD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.52905
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.3485334
• LogD (pH = 7.4): 1.3485173
• Log P: 1.3485482
• 摩尔折射率: 59.9447 cm^3
• 极化性: 21.733154 Å^3
• 极化表面积: 57.78 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: 2
• 质子供体: 2
• Log P: 0.61
• LOG S: -1.27
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 3