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

• ChemBase编号: 739496
• 分子式: C17H23N3OS
• 平均质量: 317.44902
• 单一同位素质量: 317.15618337
• SMILES: n1c(nn(c1CSC)CCc1ccccc1)C1CCOCC1
• Canonical SMILES: CSCc1nc(nn1CCc1ccccc1)C1CCOCC1
• InChI: InChI=1S/C17H23N3OS/c1-22-13-16-18-17(15-8-11-21-12-9-15)19-20(16)10-7-14-5-3-2-4-6-14/h2-6,15H,7-13H2,1H3
• InChIKey: WIZDKZIUIANHPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(methylsulfanyl)methyl]-3-(oxan-4-yl)-1-(2-phenylethyl)-1H-1,2,4-triazole
• IUPAC传统名: 5-[(methylsulfanyl)methyl]-3-(oxan-4-yl)-1-(2-phenylethyl)-1,2,4-triazole
• 别名: 5-[(methylthio)methyl]-1-(2-phenylethyl)-3-(tetrahydro-2H-pyran-4-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): 3.2492435
• LogD (pH = 7.4): 3.2492764
• Log P: 3.2492769
• 摩尔折射率: 103.7991 cm^3
• 极化性: 35.207264 Å^3
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.64
• LOG S: -3.77
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 6