N-(5-hydroxypentyl)-[1,2,4]triazolo[4,3-a]pyridine-7-carboxamide

• ChemBase ID: 378580
• Molecular Formular: C12H16N4O2
• Molecular Mass: 248.28104
• Monoisotopic Mass: 248.12732577
• SMILES: c12n(ccc(c1)C(=O)NCCCCCO)cnn2
• Canonical SMILES: OCCCCCNC(=O)c1ccn2c(c1)nnc2
• InChI: InChI=1S/C12H16N4O2/c17-7-3-1-2-5-13-12(18)10-4-6-16-9-14-15-11(16)8-10/h4,6,8-9,17H,1-3,5,7H2,(H,13,18)
• InChIKey: UXHQQCVAMDDHQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-hydroxypentyl)-[1,2,4]triazolo[4,3-a]pyridine-7-carboxamide
• IUPAC Traditional name: N-(5-hydroxypentyl)-[1,2,4]triazolo[4,3-a]pyridine-7-carboxamide
• Synonyms: N-(5-hydroxypentyl)[1,2,4]triazolo[4,3-a]pyridine-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.724796
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.7950783
• LogD (pH = 7.4): -0.7948005
• Log P: -0.7947968
• Molar Refractivity: 70.531 cm^3
• Polarizability: 25.112255 Å^3
• Polar Surface Area: 79.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.56
• LOG S: -1.84
• Polar Surface Area: 79.52 Å^2
• Rotatable Bonds: 6