3-(2-phenylethyl)-5-(2,2,2-trifluoro-1-methoxy-1-phenylethyl)-1H-1,2,4-triazole

• ChemBase编号: 600236
• 分子式: C19H18F3N3O
• 平均质量: 361.3609296
• 单一同位素质量: 361.14019687
• SMILES: c1(C(C(F)(F)F)(c2ccccc2)OC)nc(n[nH]1)CCc1ccccc1
• Canonical SMILES: COC(C(F)(F)F)(c1[nH]nc(n1)CCc1ccccc1)c1ccccc1
• InChI: InChI=1S/C19H18F3N3O/c1-26-18(19(20,21)22,15-10-6-3-7-11-15)17-23-16(24-25-17)13-12-14-8-4-2-5-9-14/h2-11H,12-13H2,1H3,(H,23,24,25)
• InChIKey: QAEIEZFDIISTFM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.454047
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.987882
• LogD (pH = 7.4): 4.9526896
• Log P: 4.988361
• 摩尔折射率: 93.7346 cm^3
• 极化性: 34.368412 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: 4.22
• LOG S: -5.44
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6