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

• ChemBase编号: 862519
• 分子式: C13H21N3OS
• 平均质量: 267.39034
• 单一同位素质量: 267.14053331
• SMILES: c12c(c(n(n1)CCC)C)C(CC(=O)N2)CCSC
• Canonical SMILES: CCCn1nc2c(c1C)C(CCSC)CC(=O)N2
• InChI: InChI=1S/C13H21N3OS/c1-4-6-16-9(2)12-10(5-7-18-3)8-11(17)14-13(12)15-16/h10H,4-8H2,1-3H3,(H,14,15,17)
• InChIKey: SCHYOJQDEGSNOR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.524326
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5510864
• LogD (pH = 7.4): 2.5510845
• Log P: 2.5511158
• 摩尔折射率: 89.583 cm^3
• 极化性: 28.923723 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: 1.58
• LOG S: -2.5
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5