N-{1-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide

• ChemBase ID: 784050
• Molecular Formular: C16H17N7O2
• Molecular Mass: 339.35188
• Monoisotopic Mass: 339.14437282
• SMILES: c1(n2c(nn1)CCCC2)C(=O)NC(c1nc(no1)c1cnccc1)C
• Canonical SMILES: CC(c1onc(n1)c1cccnc1)NC(=O)c1nnc2n1CCCC2
• InChI: InChI=1S/C16H17N7O2/c1-10(16-19-13(22-25-16)11-5-4-7-17-9-11)18-15(24)14-21-20-12-6-2-3-8-23(12)14/h4-5,7,9-10H,2-3,6,8H2,1H3,(H,18,24)
• InChIKey: BKORNUUMMFIWOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide
• IUPAC Traditional name: N-{1-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide
• Synonyms: N-[1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl]-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.468115
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.54100776
• LogD (pH = 7.4): 0.5467749
• Log P: 0.5468525
• Molar Refractivity: 101.8188 cm^3
• Polarizability: 33.435715 Å^3
• Polar Surface Area: 111.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.0
• LOG S: -2.53
• Polar Surface Area: 111.62 Å^2
• Rotatable Bonds: 4