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

• ChemBase编号: 633330
• 分子式: C17H23N3O2S
• 平均质量: 333.44842
• 单一同位素质量: 333.15109799
• SMILES: n1(c(nc(n1)CCSC)C1CCOCC1)c1c(OC)cccc1
• Canonical SMILES: CSCCc1nn(c(n1)C1CCOCC1)c1ccccc1OC
• InChI: InChI=1S/C17H23N3O2S/c1-21-15-6-4-3-5-14(15)20-17(13-7-10-22-11-8-13)18-16(19-20)9-12-23-2/h3-6,13H,7-12H2,1-2H3
• InChIKey: POWLYNZYCKDQKS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1247258
• LogD (pH = 7.4): 3.1248655
• Log P: 3.1248672
• 摩尔折射率: 94.954 cm^3
• 极化性: 36.6393 Å^3
• 极化表面积: 49.17 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: 4
• 质子供体: 0
• Log P: 2.77
• LOG S: -4.0
• 极化表面积: 49.17 Å^2
• 可自由旋转的化学键: 6