3-{1-[1-(methoxymethyl)cyclopentyl]-4-phenyl-1H-imidazol-5-yl}benzonitrile

• ChemBase ID: 678989
• Molecular Formular: C23H23N3O
• Molecular Mass: 357.44822
• Monoisotopic Mass: 357.18411237
• SMILES: c1(n(cnc1c1ccccc1)C1(COC)CCCC1)c1cc(C#N)ccc1
• Canonical SMILES: COCC1(CCCC1)n1cnc(c1c1cccc(c1)C#N)c1ccccc1
• InChI: InChI=1S/C23H23N3O/c1-27-16-23(12-5-6-13-23)26-17-25-21(19-9-3-2-4-10-19)22(26)20-11-7-8-18(14-20)15-24/h2-4,7-11,14,17H,5-6,12-13,16H2,1H3
• InChIKey: WBHLOKOOGQQDRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[1-(methoxymethyl)cyclopentyl]-4-phenyl-1H-imidazol-5-yl}benzonitrile
• IUPAC Traditional name: 3-{3-[1-(methoxymethyl)cyclopentyl]-5-phenylimidazol-4-yl}benzonitrile
• Synonyms: 3-{1-[1-(methoxymethyl)cyclopentyl]-4-phenyl-1H-imidazol-5-yl}benzonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.5544467
• LogD (pH = 7.4): 4.7627034
• Log P: 4.7663455
• Molar Refractivity: 106.7553 cm^3
• Polarizability: 43.75357 Å^3
• Polar Surface Area: 50.84 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: 4.28
• LOG S: -5.73
• Polar Surface Area: 50.84 Å^2
• Rotatable Bonds: 5