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

• ChemBase编号: 391275
• 分子式: C18H15F3N4
• 平均质量: 344.3337096
• 单一同位素质量: 344.12488116
• SMILES: C(c1cc(CCNc2nc(cnn2)c2ccccc2)ccc1)(F)(F)F
• Canonical SMILES: FC(c1cccc(c1)CCNc1nncc(n1)c1ccccc1)(F)F
• InChI: InChI=1S/C18H15F3N4/c19-18(20,21)15-8-4-5-13(11-15)9-10-22-17-24-16(12-23-25-17)14-6-2-1-3-7-14/h1-8,11-12H,9-10H2,(H,22,24,25)
• InChIKey: FVZCQFDGYRBULT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.76864
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.1454544
• LogD (pH = 7.4): 4.1455865
• Log P: 4.145588
• 摩尔折射率: 92.8309 cm^3
• 极化性: 33.88781 Å^3
• 极化表面积: 50.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.91
• LOG S: -6.0
• 极化表面积: 50.7 Å^2
• 可自由旋转的化学键: 5