2-(1H-imidazol-4-yl)-1-(2-methoxy-5-phenylphenyl)-1H-imidazole

• ChemBase编号: 730077
• 分子式: C19H16N4O
• 平均质量: 316.35654
• 单一同位素质量: 316.13241115
• SMILES: n1(c(c2nc[nH]c2)ncc1)c1cc(ccc1OC)c1ccccc1
• Canonical SMILES: COc1ccc(cc1n1ccnc1c1c[nH]cn1)c1ccccc1
• InChI: InChI=1S/C19H16N4O/c1-24-18-8-7-15(14-5-3-2-4-6-14)11-17(18)23-10-9-21-19(23)16-12-20-13-22-16/h2-13H,1H3,(H,20,22)
• InChIKey: AONSYUXYCRAQRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-imidazol-4-yl)-1-(2-methoxy-5-phenylphenyl)-1H-imidazole
• IUPAC传统名: 2-(1H-imidazol-4-yl)-1-(2-methoxy-5-phenylphenyl)imidazole
• 别名: 1-(4-methoxybiphenyl-3-yl)-1H,1'H-2,4'-biimidazole

理论计算性质

JChem

• Acid pKa: 12.20652
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3544297
• LogD (pH = 7.4): 3.5155451
• Log P: 3.518115
• 摩尔折射率: 113.2902 cm^3
• 极化性: 38.061974 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: 4.56
• LOG S: -5.4
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 4