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

• ChemBase编号: 681085
• 分子式: C19H18F3N3O
• 平均质量: 361.3609296
• 单一同位素质量: 361.14019687
• SMILES: n1c([nH]nc1CCc1ccccc1)COC(C(F)(F)F)c1ccccc1
• Canonical SMILES: FC(C(c1ccccc1)OCc1[nH]nc(n1)CCc1ccccc1)(F)F
• InChI: InChI=1S/C19H18F3N3O/c20-19(21,22)18(15-9-5-2-6-10-15)26-13-17-23-16(24-25-17)12-11-14-7-3-1-4-8-14/h1-10,18H,11-13H2,(H,23,24,25)
• InChIKey: YOJRODJONPFEOI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.710269
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.085502
• LogD (pH = 7.4): 4.9210243
• Log P: 5.088121
• 摩尔折射率: 93.4938 cm^3
• 极化性: 34.371025 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.16
• LOG S: -5.39
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7