3-benzyl-5-[(2,2,2-trifluoro-1-phenylethoxy)methyl]-1H-1,2,4-triazole

• ChemBase编号: 745693
• 分子式: C18H16F3N3O
• 平均质量: 347.3343496
• 单一同位素质量: 347.12454681
• SMILES: n1c(n[nH]c1COC(C(F)(F)F)c1ccccc1)Cc1ccccc1
• Canonical SMILES: FC(C(c1ccccc1)OCc1[nH]nc(n1)Cc1ccccc1)(F)F
• InChI: InChI=1S/C18H16F3N3O/c19-18(20,21)17(14-9-5-2-6-10-14)25-12-16-22-15(23-24-16)11-13-7-3-1-4-8-13/h1-10,17H,11-12H2,(H,22,23,24)
• InChIKey: DMNKYBTYGPXAQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-benzyl-5-[(2,2,2-trifluoro-1-phenylethoxy)methyl]-1H-1,2,4-triazole
• IUPAC传统名: 3-benzyl-5-[(2,2,2-trifluoro-1-phenylethoxy)methyl]-1H-1,2,4-triazole
• 别名: 3-benzyl-5-[(2,2,2-trifluoro-1-phenylethoxy)methyl]-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 8.707959
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.667601
• LogD (pH = 7.4): 4.64762
• Log P: 4.667882
• 摩尔折射率: 88.8928 cm^3
• 极化性: 32.61666 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.78
• LOG S: -4.96
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6