1-(5-fluoro-2-methylphenyl)-2-(4-methyl-1H-imidazol-5-yl)-1H-imidazole

• ChemBase编号: 362725
• 分子式: C14H13FN4
• 平均质量: 256.2782232
• 单一同位素质量: 256.11242466
• SMILES: c1(c2c(nc[nH]2)C)n(c2cc(ccc2C)F)ccn1
• Canonical SMILES: Fc1ccc(c(c1)n1ccnc1c1[nH]cnc1C)C
• InChI: InChI=1S/C14H13FN4/c1-9-3-4-11(15)7-12(9)19-6-5-16-14(19)13-10(2)17-8-18-13/h3-8H,1-2H3,(H,17,18)
• InChIKey: QNVDAGBGAPYNRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-fluoro-2-methylphenyl)-2-(4-methyl-1H-imidazol-5-yl)-1H-imidazole
• IUPAC传统名: 1-(5-fluoro-2-methylphenyl)-2-(5-methyl-3H-imidazol-4-yl)imidazole
• 别名: 1-(5-fluoro-2-methylphenyl)-5'-methyl-1H,3'H-2,4'-biimidazole

理论计算性质

JChem

• Acid pKa: 12.110119
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9197289
• LogD (pH = 7.4): 2.3403184
• Log P: 2.3502052
• 摩尔折射率: 91.7894 cm^3
• 极化性: 27.669441 Å^3
• 极化表面积: 46.5 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: 3.96
• LOG S: -4.45
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 2