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

• ChemBase ID: 826963
• Molecular Formular: C16H16N4O2
• Molecular Mass: 296.32384
• Monoisotopic Mass: 296.12732577
• SMILES: c12n(ccc(c1)C(=O)NCCc1c(OC)cccc1)cnn2
• Canonical SMILES: COc1ccccc1CCNC(=O)c1ccn2c(c1)nnc2
• InChI: InChI=1S/C16H16N4O2/c1-22-14-5-3-2-4-12(14)6-8-17-16(21)13-7-9-20-11-18-19-15(20)10-13/h2-5,7,9-11H,6,8H2,1H3,(H,17,21)
• InChIKey: NMJUVWWHGLETIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.7202015
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.72859573
• LogD (pH = 7.4): 0.72887343
• Log P: 0.7288772
• Molar Refractivity: 85.9585 cm^3
• Polarizability: 31.045753 Å^3
• Polar Surface Area: 68.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.25
• LOG S: -2.43
• Polar Surface Area: 68.52 Å^2
• Rotatable Bonds: 5