1-{4-[1-(cyclopent-3-en-1-yl)-4-phenyl-1H-imidazol-5-yl]phenyl}ethan-1-one

• ChemBase ID: 346942
• Molecular Formular: C22H20N2O
• Molecular Mass: 328.407
• Monoisotopic Mass: 328.15756327
• SMILES: n1(c(c(nc1)c1ccccc1)c1ccc(C(=O)C)cc1)C1CC=CC1
• Canonical SMILES: CC(=O)c1ccc(cc1)c1c(ncn1C1CC=CC1)c1ccccc1
• InChI: InChI=1S/C22H20N2O/c1-16(25)17-11-13-19(14-12-17)22-21(18-7-3-2-4-8-18)23-15-24(22)20-9-5-6-10-20/h2-8,11-15,20H,9-10H2,1H3
• InChIKey: BAYSYCUXWUVKLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[1-(cyclopent-3-en-1-yl)-4-phenyl-1H-imidazol-5-yl]phenyl}ethan-1-one
• IUPAC Traditional name: 1-{4-[3-(cyclopent-3-en-1-yl)-5-phenylimidazol-4-yl]phenyl}ethanone
• Synonyms: 1-[4-(1-cyclopent-3-en-1-yl-4-phenyl-1H-imidazol-5-yl)phenyl]ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.047571
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.0079546
• LogD (pH = 7.4): 4.2253222
• Log P: 4.229182
• Molar Refractivity: 101.62 cm^3
• Polarizability: 41.09147 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 4.07
• LOG S: -5.07
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 4