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

• ChemBase ID: 865550
• Molecular Formular: C17H16N2O2S
• Molecular Mass: 312.38614
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[4-(4-methanesulfonylphenyl)phenyl]methyl}-1H-imidazole
• IUPAC Traditional name: 1-{[4-(4-methanesulfonylphenyl)phenyl]methyl}imidazole
• Synonyms: 1-{[4'-(methylsulfonyl)biphenyl-4-yl]methyl}-1H-imidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.698946
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7622955
• LogD (pH = 7.4): 2.2268946
• Log P: 2.290459
• Molar Refractivity: 87.6619 cm^3
• Polarizability: 35.430958 Å^3
• Polar Surface Area: 51.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.0
• LOG S: -3.19
• Polar Surface Area: 51.96 Å^2
• Rotatable Bonds: 4