3-hydroxy-N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]pyridine-2-carboxamide

• ChemBase ID: 435837
• Molecular Formular: C10H11N5O3
• Molecular Mass: 249.22604
• Monoisotopic Mass: 249.08618924
• SMILES: [nH]1c(n[nH]c1=O)C(NC(=O)c1ncccc1O)C
• Canonical SMILES: CC(c1n[nH]c(=O)[nH]1)NC(=O)c1ncccc1O
• InChI: InChI=1S/C10H11N5O3/c1-5(8-13-10(18)15-14-8)12-9(17)7-6(16)3-2-4-11-7/h2-5,16H,1H3,(H,12,17)(H2,13,14,15,18)
• InChIKey: OABCDVPUZNLTQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]pyridine-2-carboxamide
• IUPAC Traditional name: 3-hydroxy-N-[1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]pyridine-2-carboxamide
• Synonyms: 3-hydroxy-N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]pyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.4761653
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 0.26792112
• LogD (pH = 7.4): 4.9265556E-4
• Log P: 0.2724096
• Molar Refractivity: 60.5855 cm^3
• Polarizability: 22.753666 Å^3
• Polar Surface Area: 115.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 4
• Log P: -0.5
• LOG S: -1.9
• Polar Surface Area: 123.76 Å^2
• Rotatable Bonds: 3