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

• ChemBase编号: 608582
• 分子式: C16H18ClN3OS
• 平均质量: 335.85162
• 单一同位素质量: 335.08591089
• SMILES: c12c(cnn1Cc1c(Cl)cccc1)C(CC(=O)N2)CCSC
• Canonical SMILES: CSCCC1CC(=O)Nc2c1cnn2Cc1ccccc1Cl
• InChI: InChI=1S/C16H18ClN3OS/c1-22-7-6-11-8-15(21)19-16-13(11)9-18-20(16)10-12-4-2-3-5-14(12)17/h2-5,9,11H,6-8,10H2,1H3,(H,19,21)
• InChIKey: SXFMTGVENDOQBJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.2744875
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2955253
• LogD (pH = 7.4): 3.2955742
• Log P: 3.2955754
• 摩尔折射率: 103.5179 cm^3
• 极化性: 34.945145 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: 2.74
• LOG S: -3.99
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5