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

• ChemBase ID: 502830
• Molecular Formular: C19H18N8O
• Molecular Mass: 374.39922
• Monoisotopic Mass: 374.16035724
• SMILES: n1c([nH]nc1N)C(=O)NCc1nc(c([nH]1)c1ncccc1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1nc([nH]c1c1ccccn1)CNC(=O)c1[nH]nc(n1)N
• InChI: InChI=1S/C19H18N8O/c1-11-5-7-12(8-6-11)15-16(13-4-2-3-9-21-13)24-14(23-15)10-22-18(28)17-25-19(20)27-26-17/h2-9H,10H2,1H3,(H,22,28)(H,23,24)(H3,20,25,26,27)
• InChIKey: HBRMYEIATSUEQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 106.2028 cm^3
• Polarizability: 41.244503 Å^3
• Polar Surface Area: 138.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 7.9334226
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 1.8244523
• LogD (pH = 7.4): 1.7448728
• Log P: 1.8537025

供应商提供(Chembridge)

• Polar Surface Area: 138.26 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 4
• Log P: 2.05
• LOG S: -3.68