3-(oxolan-3-yl)-5-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-1,2,4-oxadiazole

• ChemBase ID: 728766
• Molecular Formular: C14H16N6O2
• Molecular Mass: 300.31584
• Monoisotopic Mass: 300.13347378
• SMILES: c12n(c(cc(c3nc(no3)C3COCC3)n1)C(C)C)ncn2
• Canonical SMILES: CC(c1cc(nc2n1ncn2)c1onc(n1)C1COCC1)C
• InChI: InChI=1S/C14H16N6O2/c1-8(2)11-5-10(17-14-15-7-16-20(11)14)13-18-12(19-22-13)9-3-4-21-6-9/h5,7-9H,3-4,6H2,1-2H3
• InChIKey: OHYCSCKEWHCSFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(oxolan-3-yl)-5-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-1,2,4-oxadiazole
• IUPAC Traditional name: 5-{7-isopropyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl}-3-(oxolan-3-yl)-1,2,4-oxadiazole
• Synonyms: 7-isopropyl-5-[3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazol-5-yl][1,2,4]triazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.1382625
• LogD (pH = 7.4): 2.1382632
• Log P: 2.1382632
• Molar Refractivity: 101.716 cm^3
• Polarizability: 29.69294 Å^3
• Polar Surface Area: 91.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 0.58
• LOG S: -1.89
• Polar Surface Area: 91.23 Å^2
• Rotatable Bonds: 3