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

• ChemBase编号: 667675
• 分子式: C11H20N4OS
• 平均质量: 256.3677
• 单一同位素质量: 256.13578228
• SMILES: n1c(nn(c1CCSC)CCCC)CC(=O)N
• Canonical SMILES: CCCCn1nc(nc1CCSC)CC(=O)N
• InChI: InChI=1S/C11H20N4OS/c1-3-4-6-15-11(5-7-17-2)13-10(14-15)8-9(12)16/h3-8H2,1-2H3,(H2,12,16)
• InChIKey: PPIZERSTFBSBEC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.000486
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6687196
• LogD (pH = 7.4): 1.668899
• Log P: 1.6689014
• 摩尔折射率: 82.3217 cm^3
• 极化性: 26.95502 Å^3
• 极化表面积: 73.8 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.79
• LOG S: -1.75
• 极化表面积: 73.8 Å^2
• 可自由旋转的化学键: 8