5-(2,3-dihydro-1,4-benzodioxin-2-yl)-3-[2-(methylsulfanyl)ethyl]-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole

• ChemBase编号: 325389
• 分子式: C15H16F3N3O2S
• 平均质量: 359.3666496
• 单一同位素质量: 359.09153243
• SMILES: c1(n(nc(n1)CCSC)CC(F)(F)F)C1Oc2c(OC1)cccc2
• Canonical SMILES: CSCCc1nn(c(n1)C1COc2c(O1)cccc2)CC(F)(F)F
• InChI: InChI=1S/C15H16F3N3O2S/c1-24-7-6-13-19-14(21(20-13)9-15(16,17)18)12-8-22-10-4-2-3-5-11(10)23-12/h2-5,12H,6-9H2,1H3
• InChIKey: PFZJGKMSPWXWQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,3-dihydro-1,4-benzodioxin-2-yl)-3-[2-(methylsulfanyl)ethyl]-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole
• IUPAC传统名: 5-(2,3-dihydro-1,4-benzodioxin-2-yl)-3-[2-(methylsulfanyl)ethyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
• 别名: 5-(2,3-dihydro-1,4-benzodioxin-2-yl)-3-[2-(methylthio)ethyl]-1-(2,2,2-trifluoroethyl)-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): 3.6055653
• LogD (pH = 7.4): 3.605575
• Log P: 3.6055753
• 摩尔折射率: 95.9335 cm^3
• 极化性: 31.64645 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: 3.1
• LOG S: -4.47
• 极化表面积: 49.17 Å^2
• 可自由旋转的化学键: 6