2-(1H-imidazol-4-yl)-1-(4-methoxy-2-methylphenyl)-1H-imidazole

• ChemBase编号: 329318
• 分子式: C14H14N4O
• 平均质量: 254.28716
• 单一同位素质量: 254.11676109
• SMILES: n1(c(c2nc[nH]c2)ncc1)c1c(cc(cc1)OC)C
• Canonical SMILES: COc1ccc(c(c1)C)n1ccnc1c1c[nH]cn1
• InChI: InChI=1S/C14H14N4O/c1-10-7-11(19-2)3-4-13(10)18-6-5-16-14(18)12-8-15-9-17-12/h3-9H,1-2H3,(H,15,17)
• InChIKey: NFLHJNLPVQYASG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.210992
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.218839
• LogD (pH = 7.4): 2.3817074
• Log P: 2.384311
• 摩尔折射率: 93.1952 cm^3
• 极化性: 28.792458 Å^3
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.36
• LOG S: -3.92
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 3