3-{1-[2-(4-fluorophenyl)ethyl]-1H-imidazol-2-yl}benzonitrile

• ChemBase ID: 329294
• Molecular Formular: C18H14FN3
• Molecular Mass: 291.3222632
• Monoisotopic Mass: 291.11717568
• SMILES: c1(n(ccn1)CCc1ccc(F)cc1)c1cc(C#N)ccc1
• Canonical SMILES: N#Cc1cccc(c1)c1nccn1CCc1ccc(cc1)F
• InChI: InChI=1S/C18H14FN3/c19-17-6-4-14(5-7-17)8-10-22-11-9-21-18(22)16-3-1-2-15(12-16)13-20/h1-7,9,11-12H,8,10H2
• InChIKey: WMVCIAYCJOIECM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[2-(4-fluorophenyl)ethyl]-1H-imidazol-2-yl}benzonitrile
• IUPAC Traditional name: 3-{1-[2-(4-fluorophenyl)ethyl]imidazol-2-yl}benzonitrile
• Synonyms: 3-{1-[2-(4-fluorophenyl)ethyl]-1H-imidazol-2-yl}benzonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5381286
• LogD (pH = 7.4): 4.095315
• Log P: 4.1151547
• Molar Refractivity: 94.3167 cm^3
• Polarizability: 32.006645 Å^3
• Polar Surface Area: 41.61 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: 3.36
• LOG S: -4.46
• Polar Surface Area: 41.61 Å^2
• Rotatable Bonds: 4