2-{1-[1-(4-methanesulfonylphenyl)ethyl]-1H-imidazol-2-yl}benzoic acid

• ChemBase ID: 692131
• Molecular Formular: C19H18N2O4S
• Molecular Mass: 370.42222
• Monoisotopic Mass: 370.09872807
• SMILES: c1(n(C(c2ccc(S(=O)(=O)C)cc2)C)ccn1)c1c(C(=O)O)cccc1
• Canonical SMILES: OC(=O)c1ccccc1c1nccn1C(c1ccc(cc1)S(=O)(=O)C)C
• InChI: InChI=1S/C19H18N2O4S/c1-13(14-7-9-15(10-8-14)26(2,24)25)21-12-11-20-18(21)16-5-3-4-6-17(16)19(22)23/h3-13H,1-2H3,(H,22,23)
• InChIKey: JFUYAZZLTFDBMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[1-(4-methanesulfonylphenyl)ethyl]-1H-imidazol-2-yl}benzoic acid
• IUPAC Traditional name: 2-{1-[1-(4-methanesulfonylphenyl)ethyl]imidazol-2-yl}benzoic acid
• Synonyms: 2-(1-{1-[4-(methylsulfonyl)phenyl]ethyl}-1H-imidazol-2-yl)benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0167284
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3486353
• LogD (pH = 7.4): 0.14875136
• Log P: 1.4186989
• Molar Refractivity: 109.3023 cm^3
• Polarizability: 38.91546 Å^3
• Polar Surface Area: 89.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.03
• LOG S: -2.78
• Polar Surface Area: 89.26 Å^2
• Rotatable Bonds: 5