1-[(2,4-dimethoxyphenyl)methyl]-5-(2-methyl-1H-imidazol-4-yl)-4-phenyl-1H-imidazole

• ChemBase编号: 451216
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: c1(c2nc([nH]c2)C)n(cnc1c1ccccc1)Cc1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1Cn1cnc(c1c1c[nH]c(n1)C)c1ccccc1
• InChI: InChI=1S/C22H22N4O2/c1-15-23-12-19(25-15)22-21(16-7-5-4-6-8-16)24-14-26(22)13-17-9-10-18(27-2)11-20(17)28-3/h4-12,14H,13H2,1-3H3,(H,23,25)
• InChIKey: DVPXDNNALGBPRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,4-dimethoxyphenyl)methyl]-5-(2-methyl-1H-imidazol-4-yl)-4-phenyl-1H-imidazole
• IUPAC传统名: 1-[(2,4-dimethoxyphenyl)methyl]-5-(2-methyl-1H-imidazol-4-yl)-4-phenylimidazole
• 别名: 3'-(2,4-dimethoxybenzyl)-2-methyl-5'-phenyl-1H,3'H-4,4'-biimidazole

理论计算性质

JChem

• Acid pKa: 13.647482
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8077374
• LogD (pH = 7.4): 3.4584613
• Log P: 3.4783297
• 摩尔折射率: 108.2499 cm^3
• 极化性: 44.06561 Å^3
• 极化表面积: 64.96 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.81
• LOG S: -5.18
• 极化表面积: 64.96 Å^2
• 可自由旋转的化学键: 6