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

• ChemBase ID: 466122
• Molecular Formular: C15H12N4O3
• Molecular Mass: 296.28078
• Monoisotopic Mass: 296.09094026
• SMILES: c12n(ccc(c1)C(=O)NCc1cc3c(OCO3)cc1)cnn2
• Canonical SMILES: O=C(c1ccn2c(c1)nnc2)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C15H12N4O3/c20-15(11-3-4-19-8-17-18-14(19)6-11)16-7-10-1-2-12-13(5-10)22-9-21-12/h1-6,8H,7,9H2,(H,16,20)
• InChIKey: NOCBONULYYWIDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.696353
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.22083952
• LogD (pH = 7.4): 0.22111697
• Log P: 0.22112072
• Molar Refractivity: 80.5072 cm^3
• Polarizability: 29.193005 Å^3
• Polar Surface Area: 77.75 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.27
• LOG S: -2.45
• Polar Surface Area: 77.75 Å^2
• Rotatable Bonds: 3