1-[(1-methyl-1H-imidazol-2-yl)methyl]-5-[1-(4-methylphenyl)-1H-pyrazol-4-yl]-4-phenyl-1H-imidazole

• ChemBase编号: 576862
• 分子式: C24H22N6
• 平均质量: 394.47168
• 单一同位素质量: 394.19059473
• SMILES: c1(c2n(cnc2c2ccccc2)Cc2n(ccn2)C)cn(nc1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)n1ncc(c1)c1n(cnc1c1ccccc1)Cc1nccn1C
• InChI: InChI=1S/C24H22N6/c1-18-8-10-21(11-9-18)30-15-20(14-27-30)24-23(19-6-4-3-5-7-19)26-17-29(24)16-22-25-12-13-28(22)2/h3-15,17H,16H2,1-2H3
• InChIKey: JXMSNIJMWUHVIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-methyl-1H-imidazol-2-yl)methyl]-5-[1-(4-methylphenyl)-1H-pyrazol-4-yl]-4-phenyl-1H-imidazole
• IUPAC传统名: 1-[(1-methylimidazol-2-yl)methyl]-5-[1-(4-methylphenyl)pyrazol-4-yl]-4-phenylimidazole
• 别名: 4-{1-[(1-methyl-1H-imidazol-2-yl)methyl]-4-phenyl-1H-imidazol-5-yl}-1-(4-methylphenyl)-1H-pyrazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2168827
• LogD (pH = 7.4): 4.1081862
• Log P: 4.1808395
• 摩尔折射率: 118.8814 cm^3
• 极化性: 47.941113 Å^3
• 极化表面积: 53.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.93
• LOG S: -5.43
• 极化表面积: 53.46 Å^2
• 可自由旋转的化学键: 5