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

• ChemBase编号: 599799
• 分子式: C11H20N4OS
• 平均质量: 256.3677
• 单一同位素质量: 256.13578228
• SMILES: n1c(n(nc1CCSC)CC)CCC(=O)NC
• Canonical SMILES: CSCCc1nn(c(n1)CCC(=O)NC)CC
• InChI: InChI=1S/C11H20N4OS/c1-4-15-10(5-6-11(16)12-2)13-9(14-15)7-8-17-3/h4-8H2,1-3H3,(H,12,16)
• InChIKey: VUHAHQBFUKIWMM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.479085
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9537524
• LogD (pH = 7.4): 0.953817
• Log P: 0.9538178
• 摩尔折射率: 82.6426 cm^3
• 极化性: 26.955416 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.08
• LOG S: -2.45
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 7