5-(2,4-dimethylphenyl)-1-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-phenyl-1H-imidazole

• ChemBase编号: 679400
• 分子式: C22H22N4
• 平均质量: 342.43688
• 单一同位素质量: 342.18444672
• SMILES: n1(c(c(nc1)c1ccccc1)c1c(cc(cc1)C)C)Cc1cn(nc1)C
• Canonical SMILES: Cc1ccc(c(c1)C)c1n(cnc1c1ccccc1)Cc1cnn(c1)C
• InChI: InChI=1S/C22H22N4/c1-16-9-10-20(17(2)11-16)22-21(19-7-5-4-6-8-19)23-15-26(22)14-18-12-24-25(3)13-18/h4-13,15H,14H2,1-3H3
• InChIKey: HEHDSMVXQPVAEQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.614378
• LogD (pH = 7.4): 4.8535247
• Log P: 4.85793
• 摩尔折射率: 117.2858 cm^3
• 极化性: 42.63468 Å^3
• 极化表面积: 35.64 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.16
• LOG S: -5.25
• 极化表面积: 35.64 Å^2
• 可自由旋转的化学键: 4