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

• ChemBase编号: 781664
• 分子式: C14H13FN4
• 平均质量: 256.2782232
• 单一同位素质量: 256.11242466
• SMILES: c1(n(c2cc(ccc2C)F)ccn1)c1n(ccn1)C
• Canonical SMILES: Fc1ccc(c(c1)n1ccnc1c1nccn1C)C
• InChI: InChI=1S/C14H13FN4/c1-10-3-4-11(15)9-12(10)19-8-6-17-14(19)13-16-5-7-18(13)2/h3-9H,1-2H3
• InChIKey: VIJAOYSGXYMFRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-fluoro-2-methylphenyl)-2-(1-methyl-1H-imidazol-2-yl)-1H-imidazole
• IUPAC传统名: 1-(5-fluoro-2-methylphenyl)-2-(1-methylimidazol-2-yl)imidazole
• 别名: 1-(5-fluoro-2-methylphenyl)-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): 2.8076453
• LogD (pH = 7.4): 2.8987365
• Log P: 2.9000547
• 摩尔折射率: 102.1825 cm^3
• 极化性: 27.001106 Å^3
• 极化表面积: 35.64 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: 0
• Log P: 3.39
• LOG S: -3.96
• 极化表面积: 35.64 Å^2
• 可自由旋转的化学键: 2