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

• ChemBase编号: 614486
• 分子式: C17H22FN3OS
• 平均质量: 335.4394832
• 单一同位素质量: 335.14676156
• SMILES: c1(n(nc(n1)CCSC)c1ccc(cc1)F)CC1COCCC1
• Canonical SMILES: CSCCc1nn(c(n1)CC1CCCOC1)c1ccc(cc1)F
• InChI: InChI=1S/C17H22FN3OS/c1-23-10-8-16-19-17(11-13-3-2-9-22-12-13)21(20-16)15-6-4-14(18)5-7-15/h4-7,13H,2-3,8-12H2,1H3
• InChIKey: UGBRULXQXWGSOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-3-[2-(methylsulfanyl)ethyl]-5-(oxan-3-ylmethyl)-1H-1,2,4-triazole
• IUPAC传统名: 1-(4-fluorophenyl)-3-[2-(methylsulfanyl)ethyl]-5-(oxan-3-ylmethyl)-1,2,4-triazole
• 别名: 1-(4-fluorophenyl)-3-[2-(methylthio)ethyl]-5-(tetrahydro-2H-pyran-3-ylmethyl)-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): 3.732196
• LogD (pH = 7.4): 3.7323978
• Log P: 3.7324004
• 摩尔折射率: 93.2053 cm^3
• 极化性: 35.617207 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: 3.14
• LOG S: -4.33
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 6