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

• ChemBase编号: 394064
• 分子式: C21H21N3OS
• 平均质量: 363.47594
• 单一同位素质量: 363.14053331
• SMILES: c12c(nn(c1C)Cc1ccccc1)NC(=O)CC2c1c(SC)cccc1
• Canonical SMILES: CSc1ccccc1C1CC(=O)Nc2c1c(C)n(n2)Cc1ccccc1
• InChI: InChI=1S/C21H21N3OS/c1-14-20-17(16-10-6-7-11-18(16)26-2)12-19(25)22-21(20)23-24(14)13-15-8-4-3-5-9-15/h3-11,17H,12-13H2,1-2H3,(H,22,23,25)
• InChIKey: PELOBRTUXNYGMQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.503288
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.511986
• LogD (pH = 7.4): 4.511978
• Log P: 4.512011
• 摩尔折射率: 120.5676 cm^3
• 极化性: 40.726692 Å^3
• 极化表面积: 46.92 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: 1
• Log P: 3.27
• LOG S: -4.64
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 4