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

• ChemBase编号: 512116
• 分子式: C16H21N5OS
• 平均质量: 331.43584
• 单一同位素质量: 331.14668132
• SMILES: c1(n(ncn1)c1ccc(SC)cc1)CC1C(=O)NCCN1CC
• Canonical SMILES: CCN1CCNC(=O)C1Cc1ncnn1c1ccc(cc1)SC
• InChI: InChI=1S/C16H21N5OS/c1-3-20-9-8-17-16(22)14(20)10-15-18-11-19-21(15)12-4-6-13(23-2)7-5-12/h4-7,11,14H,3,8-10H2,1-2H3,(H,17,22)
• InChIKey: ZDTFJQLRJQGYDO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.792083
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.90910095
• LogD (pH = 7.4): 1.5265018
• Log P: 1.5442939
• 摩尔折射率: 94.2502 cm^3
• 极化性: 36.297504 Å^3
• 极化表面积: 63.05 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: 0.95
• LOG S: -2.43
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5