5-(1-ethyl-1H-imidazol-5-yl)-1-(furan-3-ylmethyl)-4-phenyl-1H-imidazole

• ChemBase ID: 835821
• Molecular Formular: C19H18N4O
• Molecular Mass: 318.37242
• Monoisotopic Mass: 318.14806122
• SMILES: c1(n(cnc1c1ccccc1)Cc1cocc1)c1n(cnc1)CC
• Canonical SMILES: CCn1cncc1c1n(cnc1c1ccccc1)Cc1cocc1
• InChI: InChI=1S/C19H18N4O/c1-2-22-13-20-10-17(22)19-18(16-6-4-3-5-7-16)21-14-23(19)11-15-8-9-24-12-15/h3-10,12-14H,2,11H2,1H3
• InChIKey: FEMHJKSRAVYBOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1-ethyl-1H-imidazol-5-yl)-1-(furan-3-ylmethyl)-4-phenyl-1H-imidazole
• IUPAC Traditional name: 5-(3-ethylimidazol-4-yl)-1-(furan-3-ylmethyl)-4-phenylimidazole
• Synonyms: 3'-ethyl-3-(3-furylmethyl)-5-phenyl-3H,3'H-4,4'-biimidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4743693
• LogD (pH = 7.4): 2.9102457
• Log P: 2.9254878
• Molar Refractivity: 93.291 cm^3
• Polarizability: 37.72459 Å^3
• Polar Surface Area: 48.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.6
• LOG S: -5.45
• Polar Surface Area: 48.78 Å^2
• Rotatable Bonds: 5