2-(4-methanesulfonylphenyl)-1-{[4-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}-1H-imidazole

• ChemBase编号: 649398
• 分子式: C21H20N4O2S
• 平均质量: 392.4741
• 单一同位素质量: 392.1306969
• SMILES: n1(c(ncc1)c1ccc(S(=O)(=O)C)cc1)Cc1ccc(n2c(ncc2)C)cc1
• Canonical SMILES: Cc1nccn1c1ccc(cc1)Cn1ccnc1c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C21H20N4O2S/c1-16-22-12-14-25(16)19-7-3-17(4-8-19)15-24-13-11-23-21(24)18-5-9-20(10-6-18)28(2,26)27/h3-14H,15H2,1-2H3
• InChIKey: PRVSLDMSQAZIOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methanesulfonylphenyl)-1-{[4-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}-1H-imidazole
• IUPAC传统名: 2-(4-methanesulfonylphenyl)-1-{[4-(2-methylimidazol-1-yl)phenyl]methyl}imidazole
• 别名: 2-methyl-1-[4-({2-[4-(methylsulfonyl)phenyl]-1H-imidazol-1-yl}methyl)phenyl]-1H-imidazole

理论计算性质

JChem

• Acid pKa: 19.68312
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0748876
• LogD (pH = 7.4): 2.4038367
• Log P: 2.554233
• 摩尔折射率: 130.0164 cm^3
• 极化性: 43.59271 Å^3
• 极化表面积: 69.78 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: 4
• 质子供体: 0
• Log P: 2.03
• LOG S: -3.79
• 极化表面积: 69.78 Å^2
• 可自由旋转的化学键: 5