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

• ChemBase ID: 373087
• Molecular Formular: C16H13N7O
• Molecular Mass: 319.32072
• Monoisotopic Mass: 319.11815807
• SMILES: n12c(C(=O)NCc3nc(n[nH]3)c3ccncc3)cccc1ccn2
• Canonical SMILES: O=C(c1cccc2n1ncc2)NCc1[nH]nc(n1)c1ccncc1
• InChI: InChI=1S/C16H13N7O/c24-16(13-3-1-2-12-6-9-19-23(12)13)18-10-14-20-15(22-21-14)11-4-7-17-8-5-11/h1-9H,10H2,(H,18,24)(H,20,21,22)
• InChIKey: KZHHPMYFHOTKIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.763494
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1881413
• LogD (pH = 7.4): 1.0406462
• Log P: 1.1916592
• Molar Refractivity: 109.8858 cm^3
• Polarizability: 33.530315 Å^3
• Polar Surface Area: 100.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.69
• LOG S: -2.12
• Polar Surface Area: 100.86 Å^2
• Rotatable Bonds: 4