2-(4-methanesulfonylphenyl)-1-[4-(1H-pyrazol-5-yl)phenyl]-1H-imidazole

• ChemBase ID: 443290
• Molecular Formular: C19H16N4O2S
• Molecular Mass: 364.42094
• Monoisotopic Mass: 364.09939677
• SMILES: n1(c(ncc1)c1ccc(S(=O)(=O)C)cc1)c1ccc(c2[nH]ncc2)cc1
• Canonical SMILES: CS(=O)(=O)c1ccc(cc1)c1nccn1c1ccc(cc1)c1ccn[nH]1
• InChI: InChI=1S/C19H16N4O2S/c1-26(24,25)17-8-4-15(5-9-17)19-20-12-13-23(19)16-6-2-14(3-7-16)18-10-11-21-22-18/h2-13H,1H3,(H,21,22)
• InChIKey: VTLOKPAJZGZGSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methanesulfonylphenyl)-1-[4-(1H-pyrazol-5-yl)phenyl]-1H-imidazole
• IUPAC Traditional name: 2-(4-methanesulfonylphenyl)-1-[4-(2H-pyrazol-3-yl)phenyl]imidazole
• Synonyms: 5-(4-{2-[4-(methylsulfonyl)phenyl]-1H-imidazol-1-yl}phenyl)-1H-pyrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.446879
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0987217
• LogD (pH = 7.4): 2.4644496
• Log P: 2.4728997
• Molar Refractivity: 121.8127 cm^3
• Polarizability: 41.427174 Å^3
• Polar Surface Area: 80.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.16
• LOG S: -4.56
• Polar Surface Area: 80.64 Å^2
• Rotatable Bonds: 4