5-(1H-imidazol-2-yl)-1-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)-4-phenyl-1H-imidazole

• ChemBase编号: 340915
• 分子式: C21H18N6
• 平均质量: 354.40782
• 单一同位素质量: 354.15929461
• SMILES: c1(n(cnc1c1ccccc1)Cc1n2c(nc1)c(ccc2)C)c1ncc[nH]1
• Canonical SMILES: Cc1cccn2c1ncc2Cn1cnc(c1c1[nH]ccn1)c1ccccc1
• InChI: InChI=1S/C21H18N6/c1-15-6-5-11-27-17(12-24-21(15)27)13-26-14-25-18(16-7-3-2-4-8-16)19(26)20-22-9-10-23-20/h2-12,14H,13H2,1H3,(H,22,23)
• InChIKey: HUICVWQPEQUYAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1H-imidazol-2-yl)-1-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)-4-phenyl-1H-imidazole
• IUPAC传统名: 5-(1H-imidazol-2-yl)-1-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)-4-phenylimidazole
• 别名: 3'-[(8-methylimidazo[1,2-a]pyridin-3-yl)methyl]-5'-phenyl-1H,3'H-2,4'-biimidazole

理论计算性质

JChem

• Acid pKa: 12.017944
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5967077
• LogD (pH = 7.4): 2.7684462
• Log P: 2.882028
• 摩尔折射率: 116.0173 cm^3
• 极化性: 41.2965 Å^3
• 极化表面积: 63.8 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: 3.09
• LOG S: -4.42
• 极化表面积: 63.8 Å^2
• 可自由旋转的化学键: 4