5-(2-fluoro-6-methoxyphenyl)-1-(1H-imidazol-2-ylmethyl)-4-phenyl-1H-imidazole

• ChemBase编号: 657872
• 分子式: C20H17FN4O
• 平均质量: 348.3735832
• 单一同位素质量: 348.1386394
• SMILES: c1(n(cnc1c1ccccc1)Cc1ncc[nH]1)c1c(F)cccc1OC
• Canonical SMILES: COc1cccc(c1c1n(cnc1c1ccccc1)Cc1[nH]ccn1)F
• InChI: InChI=1S/C20H17FN4O/c1-26-16-9-5-8-15(21)18(16)20-19(14-6-3-2-4-7-14)24-13-25(20)12-17-22-10-11-23-17/h2-11,13H,12H2,1H3,(H,22,23)
• InChIKey: QHDCMDOMWLMXFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-fluoro-6-methoxyphenyl)-1-(1H-imidazol-2-ylmethyl)-4-phenyl-1H-imidazole
• IUPAC传统名: 5-(2-fluoro-6-methoxyphenyl)-1-(1H-imidazol-2-ylmethyl)-4-phenylimidazole
• 别名: 5-(2-fluoro-6-methoxyphenyl)-1-(1H-imidazol-2-ylmethyl)-4-phenyl-1H-imidazole

理论计算性质

JChem

• Acid pKa: 13.224515
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3687134
• LogD (pH = 7.4): 3.2477088
• Log P: 3.3429542
• 摩尔折射率: 97.2614 cm^3
• 极化性: 39.396893 Å^3
• 极化表面积: 55.73 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: 1
• Log P: 2.86
• LOG S: -4.18
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 5