1-(1H-imidazol-2-ylmethyl)-5-(4-methoxy-2,5-dimethylphenyl)-4-phenyl-1H-imidazole

• ChemBase编号: 678697
• 分子式: C22H22N4O
• 平均质量: 358.43628
• 单一同位素质量: 358.17936134
• SMILES: c1(n(cnc1c1ccccc1)Cc1ncc[nH]1)c1cc(c(cc1C)OC)C
• Canonical SMILES: COc1cc(C)c(cc1C)c1n(cnc1c1ccccc1)Cc1ncc[nH]1
• InChI: InChI=1S/C22H22N4O/c1-15-12-19(27-3)16(2)11-18(15)22-21(17-7-5-4-6-8-17)25-14-26(22)13-20-23-9-10-24-20/h4-12,14H,13H2,1-3H3,(H,23,24)
• InChIKey: DARVTTSFROPJBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1H-imidazol-2-ylmethyl)-5-(4-methoxy-2,5-dimethylphenyl)-4-phenyl-1H-imidazole
• IUPAC传统名: 1-(1H-imidazol-2-ylmethyl)-5-(4-methoxy-2,5-dimethylphenyl)-4-phenylimidazole
• 别名: 1-(1H-imidazol-2-ylmethyl)-5-(4-methoxy-2,5-dimethylphenyl)-4-phenyl-1H-imidazole

理论计算性质

JChem

• Acid pKa: 13.226152
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1048698
• LogD (pH = 7.4): 4.1284156
• Log P: 4.227095
• 摩尔折射率: 107.1274 cm^3
• 极化性: 43.342167 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: 3.89
• LOG S: -5.14
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 5