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

• ChemBase ID: 675081
• Molecular Formular: C19H17N7O
• Molecular Mass: 359.38458
• Monoisotopic Mass: 359.1494582
• SMILES: c1(c(nc([nH]1)CNC(=O)c1ncn[nH]1)c1ccc(cc1)C)c1ncccc1
• Canonical SMILES: Cc1ccc(cc1)c1nc([nH]c1c1ccccn1)CNC(=O)c1[nH]ncn1
• InChI: InChI=1S/C19H17N7O/c1-12-5-7-13(8-6-12)16-17(14-4-2-3-9-20-14)25-15(24-16)10-21-19(27)18-22-11-23-26-18/h2-9,11H,10H2,1H3,(H,21,27)(H,24,25)(H,22,23,26)
• InChIKey: UYPXCSNYALYBCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}-1H-1,2,4-triazole-5-carboxamide
• IUPAC Traditional name: N-{[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}-2H-1,2,4-triazole-3-carboxamide
• Synonyms: N-{[4-(4-methylphenyl)-5-pyridin-2-yl-1H-imidazol-2-yl]methyl}-1H-1,2,4-triazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.193583
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.8972282
• LogD (pH = 7.4): 0.9108717
• Log P: 1.895009
• Molar Refractivity: 101.5564 cm^3
• Polarizability: 40.11843 Å^3
• Polar Surface Area: 112.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 2.31
• LOG S: -3.79
• Polar Surface Area: 112.24 Å^2
• Rotatable Bonds: 5