2-(4-methanesulfonylphenyl)-1-[3-(1H-pyrazol-1-yl)phenyl]-1H-imidazole

• ChemBase ID: 690810
• Molecular Formular: C19H16N4O2S
• Molecular Mass: 364.42094
• Monoisotopic Mass: 364.09939677
• SMILES: n1(c(ncc1)c1ccc(S(=O)(=O)C)cc1)c1cc(n2nccc2)ccc1
• Canonical SMILES: CS(=O)(=O)c1ccc(cc1)c1nccn1c1cccc(c1)n1cccn1
• InChI: InChI=1S/C19H16N4O2S/c1-26(24,25)18-8-6-15(7-9-18)19-20-11-13-22(19)16-4-2-5-17(14-16)23-12-3-10-21-23/h2-14H,1H3
• InChIKey: NNCIENNZYAYSDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methanesulfonylphenyl)-1-[3-(1H-pyrazol-1-yl)phenyl]-1H-imidazole
• IUPAC Traditional name: 2-(4-methanesulfonylphenyl)-1-[3-(pyrazol-1-yl)phenyl]imidazole
• Synonyms: 1-(3-{2-[4-(methylsulfonyl)phenyl]-1H-imidazol-1-yl}phenyl)-1H-pyrazole

CALCULATED PROPERTIES

JChem

• Polarizability: 40.745728 Å^3
• Polar Surface Area: 69.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 19.682236
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3135004
• LogD (pH = 7.4): 2.678872
• Log P: 2.6873076
• Molar Refractivity: 121.4733 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 69.78 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 0
• Log P: 3.05
• LOG S: -4.46