1-(4-{[1,2,4]triazolo[4,3-a]pyridin-3-ylmethoxy}phenyl)ethan-1-one

• ChemBase ID: 740038
• Molecular Formular: C15H13N3O2
• Molecular Mass: 267.28262
• Monoisotopic Mass: 267.10077667
• SMILES: n12c(nnc1cccc2)COc1ccc(C(=O)C)cc1
• Canonical SMILES: CC(=O)c1ccc(cc1)OCc1nnc2n1cccc2
• InChI: InChI=1S/C15H13N3O2/c1-11(19)12-5-7-13(8-6-12)20-10-15-17-16-14-4-2-3-9-18(14)15/h2-9H,10H2,1H3
• InChIKey: VQKXBTSJRMFEKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{[1,2,4]triazolo[4,3-a]pyridin-3-ylmethoxy}phenyl)ethan-1-one
• IUPAC Traditional name: 1-(4-{[1,2,4]triazolo[4,3-a]pyridin-3-ylmethoxy}phenyl)ethanone
• Synonyms: 1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethoxy)phenyl]ethanone

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 16.267605
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.9966453
• LogD (pH = 7.4): 0.99671274
• Log P: 0.9967136
• Molar Refractivity: 76.9582 cm^3
• Polarizability: 28.250881 Å^3
• Polar Surface Area: 56.49 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 0
• Log P: 1.39
• LOG S: -2.33
• Polar Surface Area: 56.49 Å^2