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

• ChemBase编号: 521077
• 分子式: C15H18N4OS
• 平均质量: 302.39462
• 单一同位素质量: 302.12013222
• SMILES: c12c(cnn1Cc1cnccc1)C(CC(=O)N2)CCSC
• Canonical SMILES: CSCCC1CC(=O)Nc2c1cnn2Cc1cccnc1
• InChI: InChI=1S/C15H18N4OS/c1-21-6-4-12-7-14(20)18-15-13(12)9-17-19(15)10-11-3-2-5-16-8-11/h2-3,5,8-9,12H,4,6-7,10H2,1H3,(H,18,20)
• InChIKey: UZTSAIHYJWXZBP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.274469
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3344562
• LogD (pH = 7.4): 1.4717008
• Log P: 1.4738584
• 摩尔折射率: 96.5562 cm^3
• 极化性: 32.172886 Å^3
• 极化表面积: 59.81 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: 3
• 质子供体: 1
• Log P: 0.53
• LOG S: -0.56
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5