4-(4-ethoxyphenyl)-3-(3,3,3-trifluoropropyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 495496
• 分子式: C13H14F3N3O2
• 平均质量: 301.2643696
• 单一同位素质量: 301.10381136
• SMILES: n1(c(=O)[nH]nc1CCC(F)(F)F)c1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)n1c(CCC(F)(F)F)n[nH]c1=O
• InChI: InChI=1S/C13H14F3N3O2/c1-2-21-10-5-3-9(4-6-10)19-11(17-18-12(19)20)7-8-13(14,15)16/h3-6H,2,7-8H2,1H3,(H,18,20)
• InChIKey: VAGGGWWSESTLAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-ethoxyphenyl)-3-(3,3,3-trifluoropropyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-(4-ethoxyphenyl)-5-(3,3,3-trifluoropropyl)-2H-1,2,4-triazol-3-one
• 别名: 4-(4-ethoxyphenyl)-5-(3,3,3-trifluoropropyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 9.35158
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8561223
• LogD (pH = 7.4): 2.8517156
• Log P: 2.8561788
• 摩尔折射率: 69.0629 cm^3
• 极化性: 25.650642 Å^3
• 极化表面积: 53.93 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: 1
• Log P: 0.78
• LOG S: -2.06
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 5