4-{[1-(2,3-dimethylphenyl)-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-5-yl]methyl}piperazin-2-one

• ChemBase编号: 597528
• 分子式: C18H25N5OS
• 平均质量: 359.489
• 单一同位素质量: 359.17798145
• SMILES: n1(c(nc(n1)CCSC)CN1CC(=O)NCC1)c1c(c(ccc1)C)C
• Canonical SMILES: CSCCc1nn(c(n1)CN1CCNC(=O)C1)c1cccc(c1C)C
• InChI: InChI=1S/C18H25N5OS/c1-13-5-4-6-15(14(13)2)23-17(20-16(21-23)7-10-25-3)11-22-9-8-19-18(24)12-22/h4-6H,7-12H2,1-3H3,(H,19,24)
• InChIKey: KTHPOUYVJOSUOS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.933117
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6836352
• LogD (pH = 7.4): 2.7007813
• Log P: 2.7010045
• 摩尔折射率: 104.086 cm^3
• 极化性: 39.766003 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.21
• LOG S: -3.71
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6