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

• ChemBase编号: 716733
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: n1(c(c(nc1)c1ccccc1)c1nc[nH]c1)C(c1c(ccc(c1)OC)OC)C
• Canonical SMILES: COc1ccc(c(c1)C(n1cnc(c1c1nc[nH]c1)c1ccccc1)C)OC
• InChI: InChI=1S/C22H22N4O2/c1-15(18-11-17(27-2)9-10-20(18)28-3)26-14-25-21(16-7-5-4-6-8-16)22(26)19-12-23-13-24-19/h4-15H,1-3H3,(H,23,24)
• InChIKey: UPHHSGSUHKEVJE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.109636
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4638696
• LogD (pH = 7.4): 3.7662258
• Log P: 3.7718399
• 摩尔折射率: 108.228 cm^3
• 极化性: 44.14577 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: 3.85
• LOG S: -5.21
• 极化表面积: 64.96 Å^2
• 可自由旋转的化学键: 6