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

• ChemBase ID: 555016
• Molecular Formular: C23H21N5O
• Molecular Mass: 383.44574
• Monoisotopic Mass: 383.17461032
• SMILES: c1(c(nc([nH]1)CNC(=O)Cc1ccncc1)c1ccc(cc1)C)c1ncccc1
• Canonical SMILES: O=C(Cc1ccncc1)NCc1[nH]c(c(n1)c1ccc(cc1)C)c1ccccn1
• InChI: InChI=1S/C23H21N5O/c1-16-5-7-18(8-6-16)22-23(19-4-2-3-11-25-19)28-20(27-22)15-26-21(29)14-17-9-12-24-13-10-17/h2-13H,14-15H2,1H3,(H,26,29)(H,27,28)
• InChIKey: CHZAWYPGZBBXQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Log P: 2.771126
• Molar Refractivity: 111.1122 cm^3
• Polarizability: 45.403133 Å^3
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 11.083107
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6300979
• LogD (pH = 7.4): 2.7690032

供应商提供(Chembridge)

• Log P: 2.75
• LOG S: -3.04
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 2