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

• ChemBase编号: 401566
• 分子式: C15H17N3OS
• 平均质量: 287.37998
• 单一同位素质量: 287.10923318
• SMILES: c12c(n[nH]c1c1ccccc1)NC(=O)CC2CCSC
• Canonical SMILES: CSCCC1CC(=O)Nc2c1c([nH]n2)c1ccccc1
• InChI: InChI=1S/C15H17N3OS/c1-20-8-7-11-9-12(19)16-15-13(11)14(17-18-15)10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3,(H2,16,17,18,19)
• InChIKey: GKZYSTSXJSJDFJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.330377
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.9157608
• LogD (pH = 7.4): 2.9157255
• Log P: 2.9157746
• 摩尔折射率: 84.9584 cm^3
• 极化性: 32.663433 Å^3
• 极化表面积: 57.78 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: 2
• Log P: 2.71
• LOG S: -3.61
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 4