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

• ChemBase编号: 652666
• 分子式: C17H21N3OS
• 平均质量: 315.43314
• 单一同位素质量: 315.14053331
• SMILES: c12c(c(n(n1)Cc1ccccc1)C)C(CC(=O)N2)CCSC
• Canonical SMILES: CSCCC1CC(=O)Nc2c1c(C)n(n2)Cc1ccccc1
• InChI: InChI=1S/C17H21N3OS/c1-12-16-14(8-9-22-2)10-15(21)18-17(16)19-20(12)11-13-6-4-3-5-7-13/h3-7,14H,8-11H2,1-2H3,(H,18,19,21)
• InChIKey: FUMOPWGPJKFYFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-benzyl-3-methyl-4-[2-(methylsulfanyl)ethyl]-2H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 2-benzyl-3-methyl-4-[2-(methylsulfanyl)ethyl]-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 2-benzyl-3-methyl-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: 11.522795
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.396232
• LogD (pH = 7.4): 3.3962271
• Log P: 3.3962586
• 摩尔折射率: 104.923 cm^3
• 极化性: 34.82821 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: 2.29
• LOG S: -3.46
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5