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

• ChemBase编号: 386470
• 分子式: C17H23N3OS
• 平均质量: 317.44902
• 单一同位素质量: 317.15618337
• SMILES: c1(n(nc(n1)CCSC)CCc1ccccc1)C1COCC1
• Canonical SMILES: CSCCc1nn(c(n1)C1COCC1)CCc1ccccc1
• InChI: InChI=1S/C17H23N3OS/c1-22-12-9-16-18-17(15-8-11-21-13-15)20(19-16)10-7-14-5-3-2-4-6-14/h2-6,15H,7-13H2,1H3
• InChIKey: RYAPHJMBBLOCLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(methylsulfanyl)ethyl]-5-(oxolan-3-yl)-1-(2-phenylethyl)-1H-1,2,4-triazole
• IUPAC传统名: 3-[2-(methylsulfanyl)ethyl]-5-(oxolan-3-yl)-1-(2-phenylethyl)-1,2,4-triazole
• 别名: 3-[2-(methylthio)ethyl]-1-(2-phenylethyl)-5-(tetrahydrofuran-3-yl)-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): 3.3950002
• LogD (pH = 7.4): 3.3952136
• Log P: 3.3952165
• 摩尔折射率: 103.6451 cm^3
• 极化性: 35.12654 Å^3
• 极化表面积: 39.94 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: 0
• Log P: 2.47
• LOG S: -3.62
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 7