4-{1-[(5-methylpyrazin-2-yl)methyl]-4-phenyl-1H-imidazol-5-yl}phenol

• ChemBase ID: 490114
• Molecular Formular: C21H18N4O
• Molecular Mass: 342.39382
• Monoisotopic Mass: 342.14806122
• SMILES: n1(c(c(nc1)c1ccccc1)c1ccc(cc1)O)Cc1ncc(nc1)C
• Canonical SMILES: Oc1ccc(cc1)c1n(cnc1c1ccccc1)Cc1cnc(cn1)C
• InChI: InChI=1S/C21H18N4O/c1-15-11-23-18(12-22-15)13-25-14-24-20(16-5-3-2-4-6-16)21(25)17-7-9-19(26)10-8-17/h2-12,14,26H,13H2,1H3
• InChIKey: GPEAAOZIQVWJIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[(5-methylpyrazin-2-yl)methyl]-4-phenyl-1H-imidazol-5-yl}phenol
• IUPAC Traditional name: 4-{3-[(5-methylpyrazin-2-yl)methyl]-5-phenylimidazol-4-yl}phenol
• Synonyms: 4-{1-[(5-methylpyrazin-2-yl)methyl]-4-phenyl-1H-imidazol-5-yl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.814567
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.631636
• LogD (pH = 7.4): 2.871035
• Log P: 2.877159
• Molar Refractivity: 100.0364 cm^3
• Polarizability: 41.05228 Å^3
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.93
• LOG S: -3.62
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 4