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

• ChemBase编号: 459208
• 分子式: C12H11F4N3O
• 平均质量: 289.2288528
• 单一同位素质量: 289.08382487
• SMILES: n1(c(=O)[nH]nc1CCC(F)(F)F)c1cc(ccc1C)F
• Canonical SMILES: Fc1ccc(c(c1)n1c(CCC(F)(F)F)n[nH]c1=O)C
• InChI: InChI=1S/C12H11F4N3O/c1-7-2-3-8(13)6-9(7)19-10(17-18-11(19)20)4-5-12(14,15)16/h2-3,6H,4-5H2,1H3,(H,18,20)
• InChIKey: BQKQNFREVHTCSG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.350233
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3131087
• LogD (pH = 7.4): 3.3086884
• Log P: 3.3131654
• 摩尔折射率: 63.1087 cm^3
• 极化性: 22.887701 Å^3
• 极化表面积: 44.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.8
• LOG S: -2.85
• 极化表面积: 50.68 Å^2
• 可自由旋转的化学键: 3