3-ethyl-5-[2-(methylsulfanyl)ethyl]-1-(2-phenylethyl)-1H-1,2,4-triazole

• ChemBase编号: 375377
• 分子式: C15H21N3S
• 平均质量: 275.41234
• 单一同位素质量: 275.14561869
• SMILES: n1c(n(nc1CC)CCc1ccccc1)CCSC
• Canonical SMILES: CSCCc1nc(nn1CCc1ccccc1)CC
• InChI: InChI=1S/C15H21N3S/c1-3-14-16-15(10-12-19-2)18(17-14)11-9-13-7-5-4-6-8-13/h4-8H,3,9-12H2,1-2H3
• InChIKey: IUDXAEFICBVIHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-5-[2-(methylsulfanyl)ethyl]-1-(2-phenylethyl)-1H-1,2,4-triazole
• IUPAC传统名: 3-ethyl-5-[2-(methylsulfanyl)ethyl]-1-(2-phenylethyl)-1,2,4-triazole
• 别名: 3-ethyl-5-[2-(methylthio)ethyl]-1-(2-phenylethyl)-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.013764
• LogD (pH = 7.4): 4.014228
• Log P: 4.014234
• 摩尔折射率: 94.2763 cm^3
• 极化性: 31.486645 Å^3
• 极化表面积: 30.71 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: 2
• 质子供体: 0
• Log P: 3.23
• LOG S: -3.97
• 极化表面积: 30.71 Å^2
• 可自由旋转的化学键: 7