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

• ChemBase编号: 865550
• 分子式: C17H16N2O2S
• 平均质量: 312.38614
• 单一同位素质量: 312.09324876
• SMILES: S(=O)(=O)(c1ccc(c2ccc(Cn3cncc3)cc2)cc1)C
• Canonical SMILES: CS(=O)(=O)c1ccc(cc1)c1ccc(cc1)Cn1cncc1
• InChI: InChI=1S/C17H16N2O2S/c1-22(20,21)17-8-6-16(7-9-17)15-4-2-14(3-5-15)12-19-11-10-18-13-19/h2-11,13H,12H2,1H3
• InChIKey: DIFKRXNOKBJYOE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.698946
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7622955
• LogD (pH = 7.4): 2.2268946
• Log P: 2.290459
• 摩尔折射率: 87.6619 cm^3
• 极化性: 35.430958 Å^3
• 极化表面积: 51.96 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: 2.0
• LOG S: -3.19
• 极化表面积: 51.96 Å^2
• 可自由旋转的化学键: 4