1-[2-(4-fluorobenzenesulfonyl)ethyl]-2-(4-methylphenyl)-1H-imidazole

• ChemBase ID: 711649
• Molecular Formular: C18H17FN2O2S
• Molecular Mass: 344.4031832
• Monoisotopic Mass: 344.09947701
• SMILES: S(=O)(=O)(CCn1c(ncc1)c1ccc(cc1)C)c1ccc(cc1)F
• Canonical SMILES: Cc1ccc(cc1)c1nccn1CCS(=O)(=O)c1ccc(cc1)F
• InChI: InChI=1S/C18H17FN2O2S/c1-14-2-4-15(5-3-14)18-20-10-11-21(18)12-13-24(22,23)17-8-6-16(19)7-9-17/h2-11H,12-13H2,1H3
• InChIKey: UULIXSFPKIIVNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(4-fluorobenzenesulfonyl)ethyl]-2-(4-methylphenyl)-1H-imidazole
• IUPAC Traditional name: 1-[2-(4-fluorobenzenesulfonyl)ethyl]-2-(4-methylphenyl)imidazole
• Synonyms: 1-{2-[(4-fluorophenyl)sulfonyl]ethyl}-2-(4-methylphenyl)-1H-imidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.942911
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9398413
• LogD (pH = 7.4): 3.5304942
• Log P: 3.553564
• Molar Refractivity: 101.8647 cm^3
• Polarizability: 36.234608 Å^3
• Polar Surface Area: 51.96 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.1
• LOG S: -4.36
• Polar Surface Area: 51.96 Å^2
• Rotatable Bonds: 5