2-{1-ethyl-5-[5-(ethylsulfanyl)thiophen-2-yl]-1H-1,2,4-triazol-3-yl}acetamide

• ChemBase编号: 756042
• 分子式: C12H16N4OS2
• 平均质量: 296.41164
• 单一同位素质量: 296.07655315
• SMILES: c1(nc(nn1CC)CC(=O)N)c1sc(cc1)SCC
• Canonical SMILES: CCSc1ccc(s1)c1nc(nn1CC)CC(=O)N
• InChI: InChI=1S/C12H16N4OS2/c1-3-16-12(14-10(15-16)7-9(13)17)8-5-6-11(19-8)18-4-2/h5-6H,3-4,7H2,1-2H3,(H2,13,17)
• InChIKey: ARSLXBFWQBAROL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-ethyl-5-[5-(ethylsulfanyl)thiophen-2-yl]-1H-1,2,4-triazol-3-yl}acetamide
• IUPAC传统名: 2-{1-ethyl-5-[5-(ethylsulfanyl)thiophen-2-yl]-1,2,4-triazol-3-yl}acetamide
• 别名: 2-{1-ethyl-5-[5-(ethylthio)-2-thienyl]-1H-1,2,4-triazol-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.445625
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1605735
• LogD (pH = 7.4): 2.1605785
• Log P: 2.1605787
• 摩尔折射率: 100.3829 cm^3
• 极化性: 30.453423 Å^3
• 极化表面积: 73.8 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: 3
• 质子供体: 1
• Log P: 2.05
• LOG S: -3.11
• 极化表面积: 73.8 Å^2
• 可自由旋转的化学键: 6