2-(2-ethoxyphenyl)-1-[2-(1H-pyrazol-1-yl)ethyl]-1H-imidazole

• ChemBase ID: 539397
• Molecular Formular: C16H18N4O
• Molecular Mass: 282.34032
• Monoisotopic Mass: 282.14806122
• SMILES: c1(c2c(OCC)cccc2)n(ccn1)CCn1nccc1
• Canonical SMILES: CCOc1ccccc1c1nccn1CCn1cccn1
• InChI: InChI=1S/C16H18N4O/c1-2-21-15-7-4-3-6-14(15)16-17-9-11-19(16)12-13-20-10-5-8-18-20/h3-11H,2,12-13H2,1H3
• InChIKey: LAIHNRAXEBTRHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-ethoxyphenyl)-1-[2-(1H-pyrazol-1-yl)ethyl]-1H-imidazole
• IUPAC Traditional name: 2-(2-ethoxyphenyl)-1-[2-(pyrazol-1-yl)ethyl]imidazole
• Synonyms: 1-{2-[2-(2-ethoxyphenyl)-1H-imidazol-1-yl]ethyl}-1H-pyrazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0985327
• LogD (pH = 7.4): 2.5209925
• Log P: 2.5319397
• Molar Refractivity: 103.2153 cm^3
• Polarizability: 31.696295 Å^3
• Polar Surface Area: 44.87 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: 2.02
• LOG S: -2.98
• Polar Surface Area: 44.87 Å^2
• Rotatable Bonds: 6