5-[1-(2-chlorophenyl)-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-5-yl]-2-methyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 475335
• 分子式: C16H16ClN5OS
• 平均质量: 361.84914
• 单一同位素质量: 361.07640884
• SMILES: c1(n(nc(n1)CCSC)c1c(Cl)cccc1)c1c(=O)[nH]c(nc1)C
• Canonical SMILES: CSCCc1nn(c(n1)c1cnc([nH]c1=O)C)c1ccccc1Cl
• InChI: InChI=1S/C16H16ClN5OS/c1-10-18-9-11(16(23)19-10)15-20-14(7-8-24-2)21-22(15)13-6-4-3-5-12(13)17/h3-6,9H,7-8H2,1-2H3,(H,18,19,23)
• InChIKey: WMBSXXVUFQEYSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(2-chlorophenyl)-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-5-yl]-2-methyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-[2-(2-chlorophenyl)-5-[2-(methylsulfanyl)ethyl]-1,2,4-triazol-3-yl]-2-methyl-3H-pyrimidin-4-one
• 别名: 5-{1-(2-chlorophenyl)-3-[2-(methylthio)ethyl]-1H-1,2,4-triazol-5-yl}-2-methylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.81412
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3818069
• LogD (pH = 7.4): 3.3670177
• Log P: 3.3820007
• 摩尔折射率: 97.3252 cm^3
• 极化性: 37.168736 Å^3
• 极化表面积: 72.17 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: 4
• 质子供体: 1
• Log P: 2.62
• LOG S: -4.08
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5