2-(1-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}-1H-imidazol-2-yl)-1-methyl-1H-imidazole

• ChemBase编号: 779706
• 分子式: C15H12F4N4
• 平均质量: 324.2761928
• 单一同位素质量: 324.09980928
• SMILES: c1(c2n(ccn2)C)n(Cc2cc(C(F)(F)F)cc(c2)F)ccn1
• Canonical SMILES: Fc1cc(Cn2ccnc2c2nccn2C)cc(c1)C(F)(F)F
• InChI: InChI=1S/C15H12F4N4/c1-22-4-2-20-13(22)14-21-3-5-23(14)9-10-6-11(15(17,18)19)8-12(16)7-10/h2-8H,9H2,1H3
• InChIKey: QMUYXWLFHGOZDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}-1H-imidazol-2-yl)-1-methyl-1H-imidazole
• IUPAC传统名: 2-(1-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}imidazol-2-yl)-1-methylimidazole
• 别名: 1-[3-fluoro-5-(trifluoromethyl)benzyl]-1'-methyl-1H,1'H-2,2'-biimidazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.2098737
• LogD (pH = 7.4): 3.3291986
• Log P: 3.3309965
• 摩尔折射率: 97.6307 cm^3
• 极化性: 27.564518 Å^3
• 极化表面积: 35.64 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: 2
• 质子供体: 0
• Log P: 3.0
• LOG S: -4.13
• 极化表面积: 35.64 Å^2
• 可自由旋转的化学键: 3