2-hydroxy-N-{[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}acetamide

• ChemBase ID: 822027
• Molecular Formular: C18H18N4O2
• Molecular Mass: 322.36112
• Monoisotopic Mass: 322.14297584
• SMILES: c1(c(nc([nH]1)CNC(=O)CO)c1ccc(cc1)C)c1ncccc1
• Canonical SMILES: OCC(=O)NCc1[nH]c(c(n1)c1ccc(cc1)C)c1ccccn1
• InChI: InChI=1S/C18H18N4O2/c1-12-5-7-13(8-6-12)17-18(14-4-2-3-9-19-14)22-15(21-17)10-20-16(24)11-23/h2-9,23H,10-11H2,1H3,(H,20,24)(H,21,22)
• InChIKey: MMFNOHNKMHCKKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-N-{[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}acetamide
• IUPAC Traditional name: 2-hydroxy-N-{[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}acetamide
• Synonyms: 2-hydroxy-N-{[4-(4-methylphenyl)-5-pyridin-2-yl-1H-imidazol-2-yl]methyl}acetamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 3
• Log P: 2.53
• LOG S: -3.71
• Polar Surface Area: 90.9 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 11.078993
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.3095096
• LogD (pH = 7.4): 1.3367711
• Log P: 1.3372107
• Molar Refractivity: 90.2494 cm^3
• Polarizability: 37.284286 Å^3
• Polar Surface Area: 90.9 Å^2
• Rotatable Bonds: 5