2-(2-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}phenoxy)ethan-1-ol

• ChemBase ID: 834246
• Molecular Formular: C14H13N3O2
• Molecular Mass: 255.27192
• Monoisotopic Mass: 255.10077667
• SMILES: c1(n2c(nn1)cccc2)c1c(OCCO)cccc1
• Canonical SMILES: OCCOc1ccccc1c1nnc2n1cccc2
• InChI: InChI=1S/C14H13N3O2/c18-9-10-19-12-6-2-1-5-11(12)14-16-15-13-7-3-4-8-17(13)14/h1-8,18H,9-10H2
• InChIKey: MLWIXMACOGLKSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}phenoxy)ethan-1-ol
• IUPAC Traditional name: 2-(2-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}phenoxy)ethanol
• Synonyms: 2-(2-[1,2,4]triazolo[4,3-a]pyridin-3-ylphenoxy)ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.102129
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9759735
• LogD (pH = 7.4): 0.9760932
• Log P: 0.9760947
• Molar Refractivity: 84.0097 cm^3
• Polarizability: 27.650738 Å^3
• Polar Surface Area: 59.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.68
• LOG S: -3.04
• Polar Surface Area: 59.65 Å^2
• Rotatable Bonds: 4