N-{[3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide

• ChemBase ID: 478145
• Molecular Formular: C15H16N8O
• Molecular Mass: 324.34054
• Monoisotopic Mass: 324.14470717
• SMILES: c12C(C(=O)NCc3nc(n[nH]3)c3ccncc3)NCCc2[nH]cn1
• Canonical SMILES: O=C(C1NCCc2c1nc[nH]2)NCc1[nH]nc(n1)c1ccncc1
• InChI: InChI=1S/C15H16N8O/c24-15(13-12-10(3-6-17-13)19-8-20-12)18-7-11-21-14(23-22-11)9-1-4-16-5-2-9/h1-2,4-5,8,13,17H,3,6-7H2,(H,18,24)(H,19,20)(H,21,22,23)
• InChIKey: KBVHNOYDBYLTEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• IUPAC Traditional name: N-{[5-(pyridin-4-yl)-2H-1,2,4-triazol-3-yl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• Synonyms: N-{[3-(4-pyridinyl)-1H-1,2,4-triazol-5-yl]methyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.811719
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -2.0832694
• LogD (pH = 7.4): -1.0260147
• Log P: -1.0604113
• Molar Refractivity: 97.7904 cm^3
• Polarizability: 33.198196 Å^3
• Polar Surface Area: 124.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 4
• Log P: -1.86
• LOG S: -1.29
• Polar Surface Area: 124.27 Å^2
• Rotatable Bonds: 4