1-(cyclohexylmethyl)-4-[2-(methylsulfanyl)ethyl]-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 631673
• 分子式: C16H25N3OS
• 平均质量: 307.4542
• 单一同位素质量: 307.17183344
• SMILES: c12c(cnn1CC1CCCCC1)C(CC(=O)N2)CCSC
• Canonical SMILES: CSCCC1CC(=O)Nc2c1cnn2CC1CCCCC1
• InChI: InChI=1S/C16H25N3OS/c1-21-8-7-13-9-15(20)18-16-14(13)10-17-19(16)11-12-5-3-2-4-6-12/h10,12-13H,2-9,11H2,1H3,(H,18,20)
• InChIKey: GBOOUVIDHBUGTE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.307093
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.081286
• LogD (pH = 7.4): 3.0813398
• Log P: 3.081341
• 摩尔折射率: 99.8455 cm^3
• 极化性: 33.795223 Å^3
• 极化表面积: 46.92 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: 2
• 质子供体: 1
• Log P: 2.9
• LOG S: -3.92
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5