1-[2-(2-methoxyphenyl)ethyl]-5-(2-methyl-1H-imidazol-4-yl)-4-phenyl-1H-imidazole

• ChemBase编号: 833511
• 分子式: C22H22N4O
• 平均质量: 358.43628
• 单一同位素质量: 358.17936134
• SMILES: c1(c2c(ncn2CCc2c(OC)cccc2)c2ccccc2)nc([nH]c1)C
• Canonical SMILES: COc1ccccc1CCn1cnc(c1c1c[nH]c(n1)C)c1ccccc1
• InChI: InChI=1S/C22H22N4O/c1-16-23-14-19(25-16)22-21(18-9-4-3-5-10-18)24-15-26(22)13-12-17-8-6-7-11-20(17)27-2/h3-11,14-15H,12-13H2,1-2H3,(H,23,25)
• InChIKey: LVWLQDJUFPTDPU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.65709
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2501106
• LogD (pH = 7.4): 3.9046962
• Log P: 3.924662
• 摩尔折射率: 106.5417 cm^3
• 极化性: 43.35591 Å^3
• 极化表面积: 55.73 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: 3
• 质子供体: 1
• Log P: 4.04
• LOG S: -5.27
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 6