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

• ChemBase ID: 861559
• Molecular Formular: C17H15N7O
• Molecular Mass: 333.3473
• Monoisotopic Mass: 333.13380814
• SMILES: c1(cn2c(ncc2)cc1)C(=O)NCCc1nc(n[nH]1)c1cnccc1
• Canonical SMILES: O=C(c1ccc2n(c1)ccn2)NCCc1[nH]nc(n1)c1cccnc1
• InChI: InChI=1S/C17H15N7O/c25-17(13-3-4-15-19-8-9-24(15)11-13)20-7-5-14-21-16(23-22-14)12-2-1-6-18-10-12/h1-4,6,8-11H,5,7H2,(H,20,25)(H,21,22,23)
• InChIKey: SIHIIYVCFUGUFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.992611
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.15343288
• LogD (pH = 7.4): 0.7010026
• Log P: 0.72103685
• Molar Refractivity: 104.6662 cm^3
• Polarizability: 34.713593 Å^3
• Polar Surface Area: 100.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.77
• LOG S: -2.29
• Polar Surface Area: 100.86 Å^2
• Rotatable Bonds: 5