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

• ChemBase编号: 420939
• 分子式: C13H19N3OS
• 平均质量: 265.37446
• 单一同位素质量: 265.12488324
• SMILES: c12c(n[nH]c1C1CCC1)NC(=O)CC2CCSC
• Canonical SMILES: CSCCC1CC(=O)Nc2c1c([nH]n2)C1CCC1
• InChI: InChI=1S/C13H19N3OS/c1-18-6-5-9-7-10(17)14-13-11(9)12(15-16-13)8-3-2-4-8/h8-9H,2-7H2,1H3,(H2,14,15,16,17)
• InChIKey: ZANFDWTXFBVUNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclobutyl-4-[2-(methylsulfanyl)ethyl]-2H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 3-cyclobutyl-4-[2-(methylsulfanyl)ethyl]-2H,4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 3-cyclobutyl-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: 11.528381
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.4164155
• LogD (pH = 7.4): 2.4164164
• Log P: 2.4164474
• 摩尔折射率: 76.8888 cm^3
• 极化性: 28.278782 Å^3
• 极化表面积: 57.78 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: 2
• 质子供体: 2
• Log P: 1.89
• LOG S: -2.75
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 4