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

• ChemBase编号: 676451
• 分子式: C14H17N3OS2
• 平均质量: 307.43428
• 单一同位素质量: 307.08130418
• SMILES: c12c(cnn1Cc1sccc1)C(CC(=O)N2)CCSC
• Canonical SMILES: CSCCC1CC(=O)Nc2c1cnn2Cc1cccs1
• InChI: InChI=1S/C14H17N3OS2/c1-19-6-4-10-7-13(18)16-14-12(10)8-15-17(14)9-11-3-2-5-20-11/h2-3,5,8,10H,4,6-7,9H2,1H3,(H,16,18)
• InChIKey: JLSTXIDVWRSASR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.269553
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6043627
• LogD (pH = 7.4): 2.604411
• Log P: 2.604412
• 摩尔折射率: 95.603 cm^3
• 极化性: 31.73835 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: 1.9
• LOG S: -3.06
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5