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

• ChemBase编号: 431574
• 分子式: C20H15F3N4
• 平均质量: 368.3551096
• 单一同位素质量: 368.12488116
• SMILES: c1(n(cnc1c1ccccc1)Cc1c(c(c(cc1)F)F)F)c1c(nc[nH]1)C
• Canonical SMILES: Cc1nc[nH]c1c1n(cnc1c1ccccc1)Cc1ccc(c(c1F)F)F
• InChI: InChI=1S/C20H15F3N4/c1-12-18(25-10-24-12)20-19(13-5-3-2-4-6-13)26-11-27(20)9-14-7-8-15(21)17(23)16(14)22/h2-8,10-11H,9H2,1H3,(H,24,25)
• InChIKey: QUXNPFJUZIMCSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-methyl-1H-imidazol-5-yl)-4-phenyl-1-[(2,3,4-trifluorophenyl)methyl]-1H-imidazole
• IUPAC传统名: 5-(5-methyl-3H-imidazol-4-yl)-4-phenyl-1-[(2,3,4-trifluorophenyl)methyl]imidazole
• 别名: 5'-methyl-5-phenyl-3-(2,3,4-trifluorobenzyl)-3H,3'H-4,4'-biimidazole

理论计算性质

JChem

• Acid pKa: 13.035272
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1532953
• LogD (pH = 7.4): 3.7467258
• Log P: 3.7642343
• 摩尔折射率: 96.373 cm^3
• 极化性: 37.914486 Å^3
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.79
• LOG S: -5.12
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 4