1-[2-ethoxy-5-(trifluoromethyl)phenyl]-2-(1H-imidazol-4-yl)-1H-imidazole

• ChemBase编号: 824609
• 分子式: C15H13F3N4O
• 平均质量: 322.2851296
• 单一同位素质量: 322.10414572
• SMILES: n1(c(c2nc[nH]c2)ncc1)c1cc(C(F)(F)F)ccc1OCC
• Canonical SMILES: CCOc1ccc(cc1n1ccnc1c1c[nH]cn1)C(F)(F)F
• InChI: InChI=1S/C15H13F3N4O/c1-2-23-13-4-3-10(15(16,17)18)7-12(13)22-6-5-20-14(22)11-8-19-9-21-11/h3-9H,2H2,1H3,(H,19,21)
• InChIKey: BYWPPCXYHRAMFA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.206531
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9418564
• LogD (pH = 7.4): 3.102976
• Log P: 3.105546
• 摩尔折射率: 98.8763 cm^3
• 极化性: 29.901 Å^3
• 极化表面积: 55.73 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: 1
• Log P: 4.69
• LOG S: -5.56
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 5