2-(5-ethylfuran-2-yl)-1-[2-(1H-imidazol-4-yl)ethyl]-1H-imidazole

• ChemBase ID: 690825
• Molecular Formular: C14H16N4O
• Molecular Mass: 256.30304
• Monoisotopic Mass: 256.13241115
• SMILES: c1(c2oc(cc2)CC)n(ccn1)CCc1nc[nH]c1
• Canonical SMILES: CCc1ccc(o1)c1nccn1CCc1c[nH]cn1
• InChI: InChI=1S/C14H16N4O/c1-2-12-3-4-13(19-12)14-16-6-8-18(14)7-5-11-9-15-10-17-11/h3-4,6,8-10H,2,5,7H2,1H3,(H,15,17)
• InChIKey: OQXJBOPSKSJYMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-ethylfuran-2-yl)-1-[2-(1H-imidazol-4-yl)ethyl]-1H-imidazole
• IUPAC Traditional name: 2-(5-ethylfuran-2-yl)-1-[2-(1H-imidazol-4-yl)ethyl]imidazole
• Synonyms: 2-(5-ethyl-2-furyl)-1-[2-(1H-imidazol-4-yl)ethyl]-1H-imidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.434117
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.86741424
• LogD (pH = 7.4): 1.7381538
• Log P: 1.8100402
• Molar Refractivity: 82.8203 cm^3
• Polarizability: 27.823362 Å^3
• Polar Surface Area: 59.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.1
• LOG S: -2.01
• Polar Surface Area: 59.64 Å^2
• Rotatable Bonds: 5