3-(4-methoxyphenoxymethyl)-[1,2,4]triazolo[4,3-a]pyridine

• ChemBase ID: 772208
• Molecular Formular: C14H13N3O2
• Molecular Mass: 255.27192
• Monoisotopic Mass: 255.10077667
• SMILES: n12c(nnc1cccc2)COc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)OCc1nnc2n1cccc2
• InChI: InChI=1S/C14H13N3O2/c1-18-11-5-7-12(8-6-11)19-10-14-16-15-13-4-2-3-9-17(13)14/h2-9H,10H2,1H3
• InChIKey: OVJAEXADVACBKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methoxyphenoxymethyl)-[1,2,4]triazolo[4,3-a]pyridine
• IUPAC Traditional name: 3-(4-methoxyphenoxymethyl)-[1,2,4]triazolo[4,3-a]pyridine
• Synonyms: 3-[(4-methoxyphenoxy)methyl][1,2,4]triazolo[4,3-a]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2813264
• LogD (pH = 7.4): 1.2813939
• Log P: 1.2813948
• Molar Refractivity: 73.0186 cm^3
• Polarizability: 27.0338 Å^3
• Polar Surface Area: 48.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.74
• LOG S: -2.54
• Polar Surface Area: 48.65 Å^2
• Rotatable Bonds: 4