5-(4-chlorophenyl)-N-{[4-(trifluoromethyl)phenyl]methyl}-1,2,4-triazin-3-amine

• ChemBase编号: 544236
• 分子式: C17H12ClF3N4
• 平均质量: 364.7521896
• 单一同位素质量: 364.07025874
• SMILES: C(c1ccc(CNc2nc(c3ccc(cc3)Cl)cnn2)cc1)(F)(F)F
• Canonical SMILES: Clc1ccc(cc1)c1cnnc(n1)NCc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C17H12ClF3N4/c18-14-7-3-12(4-8-14)15-10-23-25-16(24-15)22-9-11-1-5-13(6-2-11)17(19,20)21/h1-8,10H,9H2,(H,22,24,25)
• InChIKey: JJKRZJURHKVGPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-chlorophenyl)-N-{[4-(trifluoromethyl)phenyl]methyl}-1,2,4-triazin-3-amine
• IUPAC传统名: 5-(4-chlorophenyl)-N-{[4-(trifluoromethyl)phenyl]methyl}-1,2,4-triazin-3-amine
• 别名: 5-(4-chlorophenyl)-N-[4-(trifluoromethyl)benzyl]-1,2,4-triazin-3-amine

理论计算性质

JChem

• Acid pKa: 12.895334
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.4608536
• LogD (pH = 7.4): 4.460969
• Log P: 4.460972
• 摩尔折射率: 92.8807 cm^3
• 极化性: 34.05772 Å^3
• 极化表面积: 50.7 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: 3
• 质子供体: 1
• Log P: 4.98
• LOG S: -6.38
• 极化表面积: 50.7 Å^2
• 可自由旋转的化学键: 4