3-phenyl-5-[(3,4,5-trifluorophenyl)methyl]-1H-1,2,4-triazole

• ChemBase编号: 756592
• 分子式: C15H10F3N3
• 平均质量: 289.2552096
• 单一同位素质量: 289.082682
• SMILES: n1c(n[nH]c1Cc1cc(c(c(c1)F)F)F)c1ccccc1
• Canonical SMILES: Fc1c(F)cc(cc1F)Cc1[nH]nc(n1)c1ccccc1
• InChI: InChI=1S/C15H10F3N3/c16-11-6-9(7-12(17)14(11)18)8-13-19-15(21-20-13)10-4-2-1-3-5-10/h1-7H,8H2,(H,19,20,21)
• InChIKey: ZKBHNYUBTMANHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-phenyl-5-[(3,4,5-trifluorophenyl)methyl]-1H-1,2,4-triazole
• IUPAC传统名: 3-phenyl-5-[(3,4,5-trifluorophenyl)methyl]-1H-1,2,4-triazole
• 别名: 3-phenyl-5-(3,4,5-trifluorobenzyl)-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 9.881836
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.447855
• LogD (pH = 7.4): 4.4465513
• Log P: 4.4479413
• 摩尔折射率: 84.1424 cm^3
• 极化性: 26.936668 Å^3
• 极化表面积: 41.57 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: 4.17
• LOG S: -4.87
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 3