4-(2-fluoro-5-methoxyphenyl)-2-methyl-1H-imidazole

• ChemBase编号: 725916
• 分子式: C11H11FN2O
• 平均质量: 206.2162432
• 单一同位素质量: 206.0855412
• SMILES: c1(nc([nH]c1)C)c1c(ccc(c1)OC)F
• Canonical SMILES: COc1ccc(c(c1)c1c[nH]c(n1)C)F
• InChI: InChI=1S/C11H11FN2O/c1-7-13-6-11(14-7)9-5-8(15-2)3-4-10(9)12/h3-6H,1-2H3,(H,13,14)
• InChIKey: ZIGRAAIIIMJASZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-fluoro-5-methoxyphenyl)-2-methyl-1H-imidazole
• IUPAC传统名: 4-(2-fluoro-5-methoxyphenyl)-2-methyl-1H-imidazole
• 别名: 4-(2-fluoro-5-methoxyphenyl)-2-methyl-1H-imidazole

理论计算性质

JChem

• Acid pKa: 13.49332
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.1487046
• LogD (pH = 7.4): 1.9576027
• Log P: 1.9959469
• 摩尔折射率: 54.8973 cm^3
• 极化性: 22.026087 Å^3
• 极化表面积: 37.91 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.58
• LOG S: -2.91
• 极化表面积: 37.91 Å^2
• 可自由旋转的化学键: 2