5-(1-ethyl-1H-imidazol-5-yl)-1-{imidazo[1,2-a]pyridin-2-ylmethyl}-4-phenyl-1H-imidazole

• ChemBase编号: 465266
• 分子式: C22H20N6
• 平均质量: 368.4344
• 单一同位素质量: 368.17494467
• SMILES: c1(n(cnc1c1ccccc1)Cc1nc2n(c1)cccc2)c1n(cnc1)CC
• Canonical SMILES: CCn1cncc1c1n(cnc1c1ccccc1)Cc1nc2n(c1)cccc2
• InChI: InChI=1S/C22H20N6/c1-2-26-15-23-12-19(26)22-21(17-8-4-3-5-9-17)24-16-28(22)14-18-13-27-11-7-6-10-20(27)25-18/h3-13,15-16H,2,14H2,1H3
• InChIKey: YEOWULMVPMINRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-ethyl-1H-imidazol-5-yl)-1-{imidazo[1,2-a]pyridin-2-ylmethyl}-4-phenyl-1H-imidazole
• IUPAC传统名: 5-(3-ethylimidazol-4-yl)-1-{imidazo[1,2-a]pyridin-2-ylmethyl}-4-phenylimidazole
• 别名: 3'-ethyl-3-(imidazo[1,2-a]pyridin-2-ylmethyl)-5-phenyl-3H,3'H-4,4'-biimidazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6368517
• LogD (pH = 7.4): 2.6218834
• Log P: 2.6530178
• 摩尔折射率: 110.1338 cm^3
• 极化性: 43.84265 Å^3
• 极化表面积: 52.94 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: 0
• Log P: 4.57
• LOG S: -5.79
• 极化表面积: 52.94 Å^2
• 可自由旋转的化学键: 5