2-(2-methoxyphenyl)-1-{1-[2-(1H-pyrazol-1-yl)phenyl]ethyl}-1H-imidazole

• ChemBase ID: 704038
• Molecular Formular: C21H20N4O
• Molecular Mass: 344.4097
• Monoisotopic Mass: 344.16371128
• SMILES: c1(n(C(c2c(n3nccc3)cccc2)C)ccn1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1nccn1C(c1ccccc1n1cccn1)C
• InChI: InChI=1S/C21H20N4O/c1-16(17-8-3-5-10-19(17)25-14-7-12-23-25)24-15-13-22-21(24)18-9-4-6-11-20(18)26-2/h3-16H,1-2H3
• InChIKey: JDQJKXNTOZWAEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.764196
• LogD (pH = 7.4): 4.1625934
• Log P: 4.1724176
• Molar Refractivity: 112.8674 cm^3
• Polarizability: 40.243168 Å^3
• Polar Surface Area: 44.87 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: 3.25
• LOG S: -4.49
• Polar Surface Area: 44.87 Å^2
• Rotatable Bonds: 5