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

• ChemBase编号: 537233
• 分子式: C11H8ClF4N3O
• 平均质量: 309.6473328
• 单一同位素质量: 309.02920245
• SMILES: n1(c(=O)[nH]nc1CCC(F)(F)F)c1cc(c(cc1)F)Cl
• Canonical SMILES: Fc1ccc(cc1Cl)n1c(CCC(F)(F)F)n[nH]c1=O
• InChI: InChI=1S/C11H8ClF4N3O/c12-7-5-6(1-2-8(7)13)19-9(17-18-10(19)20)3-4-11(14,15)16/h1-2,5H,3-4H2,(H,18,20)
• InChIKey: AJJZIXYHJTYYAH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.351203
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.4037323
• LogD (pH = 7.4): 3.3993216
• Log P: 3.4037888
• 摩尔折射率: 62.8723 cm^3
• 极化性: 23.199532 Å^3
• 极化表面积: 44.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.28
• LOG S: -3.4
• 极化表面积: 50.68 Å^2
• 可自由旋转的化学键: 3