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

• ChemBase编号: 441912
• 分子式: C14H12F3N5
• 平均质量: 307.2737896
• 单一同位素质量: 307.10448007
• SMILES: c1(n(ncn1)c1cc(C(F)(F)F)ccc1)Cn1c(ncc1)C
• Canonical SMILES: Cc1nccn1Cc1ncnn1c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C14H12F3N5/c1-10-18-5-6-21(10)8-13-19-9-20-22(13)12-4-2-3-11(7-12)14(15,16)17/h2-7,9H,8H2,1H3
• InChIKey: MLYYYZDHPBMEDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2-methyl-1H-imidazol-1-yl)methyl]-1-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole
• IUPAC传统名: 5-[(2-methylimidazol-1-yl)methyl]-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole
• 别名: 5-[(2-methyl-1H-imidazol-1-yl)methyl]-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): 1.2713342
• LogD (pH = 7.4): 2.0539894
• Log P: 2.2763035
• 摩尔折射率: 75.7993 cm^3
• 极化性: 27.550894 Å^3
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.94
• LOG S: -3.1
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 4