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

• ChemBase编号: 517576
• 分子式: C13H14F3N3O3
• 平均质量: 317.2637696
• 单一同位素质量: 317.09872598
• SMILES: n1(c2cc(ccc2OC)OC)c(=O)[nH]nc1CCC(F)(F)F
• Canonical SMILES: COc1ccc(cc1n1c(CCC(F)(F)F)n[nH]c1=O)OC
• InChI: InChI=1S/C13H14F3N3O3/c1-21-8-3-4-10(22-2)9(7-8)19-11(17-18-12(19)20)5-6-13(14,15)16/h3-4,7H,5-6H2,1-2H3,(H,18,20)
• InChIKey: MZZSCJDQMAOGRJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.343787
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3416421
• LogD (pH = 7.4): 2.337156
• Log P: 2.3416996
• 摩尔折射率: 70.7775 cm^3
• 极化性: 26.417486 Å^3
• 极化表面积: 63.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.58
• LOG S: -2.01
• 极化表面积: 69.14 Å^2
• 可自由旋转的化学键: 5