1-(4-{4-phenyl-1-[2-(pyridin-2-yl)ethyl]-1H-imidazol-5-yl}phenyl)ethan-1-one

• ChemBase ID: 423950
• Molecular Formular: C24H21N3O
• Molecular Mass: 367.44304
• Monoisotopic Mass: 367.16846231
• SMILES: n1c(c(n(c1)CCc1ncccc1)c1ccc(C(=O)C)cc1)c1ccccc1
• Canonical SMILES: CC(=O)c1ccc(cc1)c1n(cnc1c1ccccc1)CCc1ccccn1
• InChI: InChI=1S/C24H21N3O/c1-18(28)19-10-12-21(13-11-19)24-23(20-7-3-2-4-8-20)26-17-27(24)16-14-22-9-5-6-15-25-22/h2-13,15,17H,14,16H2,1H3
• InChIKey: NBCXEMMWWOLQCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{4-phenyl-1-[2-(pyridin-2-yl)ethyl]-1H-imidazol-5-yl}phenyl)ethan-1-one
• IUPAC Traditional name: 1-(4-{5-phenyl-3-[2-(pyridin-2-yl)ethyl]imidazol-4-yl}phenyl)ethanone
• Synonyms: 1-{4-[4-phenyl-1-(2-pyridin-2-ylethyl)-1H-imidazol-5-yl]phenyl}ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.048544
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.5929968
• LogD (pH = 7.4): 4.0534616
• Log P: 4.061687
• Molar Refractivity: 110.7231 cm^3
• Polarizability: 45.134277 Å^3
• Polar Surface Area: 47.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.69
• LOG S: -3.73
• Polar Surface Area: 47.78 Å^2
• Rotatable Bonds: 6