1-(2-methoxyethyl)-4-phenyl-5-[3-(1H-pyrazol-1-ylmethyl)phenyl]-1H-imidazole

• ChemBase ID: 459973
• Molecular Formular: C22H22N4O
• Molecular Mass: 358.43628
• Monoisotopic Mass: 358.17936134
• SMILES: n1c(c(n(c1)CCOC)c1cc(Cn2nccc2)ccc1)c1ccccc1
• Canonical SMILES: COCCn1cnc(c1c1cccc(c1)Cn1cccn1)c1ccccc1
• InChI: InChI=1S/C22H22N4O/c1-27-14-13-25-17-23-21(19-8-3-2-4-9-19)22(25)20-10-5-7-18(15-20)16-26-12-6-11-24-26/h2-12,15,17H,13-14,16H2,1H3
• InChIKey: VAVYRXJGYKPOMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxyethyl)-4-phenyl-5-[3-(1H-pyrazol-1-ylmethyl)phenyl]-1H-imidazole
• IUPAC Traditional name: 1-(2-methoxyethyl)-4-phenyl-5-[3-(pyrazol-1-ylmethyl)phenyl]imidazole
• Synonyms: 1-{3-[1-(2-methoxyethyl)-4-phenyl-1H-imidazol-5-yl]benzyl}-1H-pyrazole

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): 3.5445333
• LogD (pH = 7.4): 3.7798069
• Log P: 3.7841117
• Molar Refractivity: 118.2469 cm^3
• Polarizability: 43.42928 Å^3
• Polar Surface Area: 44.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0

供应商提供(Chembridge)

• Log P: 3.25
• LOG S: -4.59
• Polar Surface Area: 44.87 Å^2
• Rotatable Bonds: 7
• H Acceptors: 3
• H Donor: 0