3-methyl-5-[2-(2-methyl-1H-imidazol-1-yl)propyl]-1-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole

• ChemBase编号: 395670
• 分子式: C17H18F3N5
• 平均质量: 349.3535296
• 单一同位素质量: 349.15143026
• SMILES: c1(n(nc(n1)C)c1cc(C(F)(F)F)ccc1)CC(n1c(ncc1)C)C
• Canonical SMILES: Cc1nn(c(n1)CC(n1ccnc1C)C)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H18F3N5/c1-11(24-8-7-21-13(24)3)9-16-22-12(2)23-25(16)15-6-4-5-14(10-15)17(18,19)20/h4-8,10-11H,9H2,1-3H3
• InChIKey: YUNVZTPFQGHUBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-5-[2-(2-methyl-1H-imidazol-1-yl)propyl]-1-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole
• IUPAC传统名: 3-methyl-5-[2-(2-methylimidazol-1-yl)propyl]-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole
• 别名: 3-methyl-5-[2-(2-methyl-1H-imidazol-1-yl)propyl]-1-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3986626
• LogD (pH = 7.4): 3.2559433
• Log P: 3.4962213
• 摩尔折射率: 89.5419 cm^3
• 极化性: 32.862453 Å^3
• 极化表面积: 48.53 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: 0
• Log P: 2.71
• LOG S: -4.06
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 5