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

• ChemBase编号: 696220
• 分子式: C15H21N3OS
• 平均质量: 291.41174
• 单一同位素质量: 291.14053331
• SMILES: n1c(n(nc1CCSC)CCc1ccccc1)COC
• Canonical SMILES: COCc1nc(nn1CCc1ccccc1)CCSC
• InChI: InChI=1S/C15H21N3OS/c1-19-12-15-16-14(9-11-20-2)17-18(15)10-8-13-6-4-3-5-7-13/h3-7H,8-12H2,1-2H3
• InChIKey: GFMLEXJTLXWYHH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1356778
• LogD (pH = 7.4): 3.135694
• Log P: 3.135694
• 摩尔折射率: 96.1028 cm^3
• 极化性: 32.24919 Å^3
• 极化表面积: 39.94 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: 0
• Log P: 2.54
• LOG S: -3.5
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 8