2-{[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-ol

• ChemBase ID: 621952
• Molecular Formular: C15H11ClN6O2
• Molecular Mass: 342.73984
• Monoisotopic Mass: 342.0632013
• SMILES: n12c(nc(n2)Cc2nc(no2)c2ccc(cc2)Cl)nc(cc1O)C
• Canonical SMILES: Clc1ccc(cc1)c1noc(n1)Cc1nn2c(n1)nc(cc2O)C
• InChI: InChI=1S/C15H11ClN6O2/c1-8-6-13(23)22-15(17-8)18-11(20-22)7-12-19-14(21-24-12)9-2-4-10(16)5-3-9/h2-6,23H,7H2,1H3
• InChIKey: ITSLNTFXJGUSDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-ol
• IUPAC Traditional name: 2-{[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-ol
• Synonyms: 2-{[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-ol

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 102.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 8.268799
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.7429855
• LogD (pH = 7.4): 3.690266
• Log P: 3.743704
• Molar Refractivity: 109.0861 cm^3
• Polarizability: 32.598 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 102.23 Å^2
• Rotatable Bonds: 3
• H Acceptors: 7
• H Donor: 1
• Log P: 2.95
• LOG S: -4.22