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

• ChemBase编号: 660125
• 分子式: C18H23N3OS
• 平均质量: 329.45972
• 单一同位素质量: 329.15618337
• SMILES: c12c(c(nn1c1ccccc1)C(C)C)C(CC(=O)N2)CCSC
• Canonical SMILES: CSCCC1CC(=O)Nc2c1c(nn2c1ccccc1)C(C)C
• InChI: InChI=1S/C18H23N3OS/c1-12(2)17-16-13(9-10-23-3)11-15(22)19-18(16)21(20-17)14-7-5-4-6-8-14/h4-8,12-13H,9-11H2,1-3H3,(H,19,22)
• InChIKey: QFHIHEUXEADYTG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.983439
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.9997838
• LogD (pH = 7.4): 3.9999058
• Log P: 3.9999084
• 摩尔折射率: 97.3517 cm^3
• 极化性: 37.430946 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: 3.39
• LOG S: -4.5
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5