3-[({5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]-1,2,4-oxadiazole-5-carboxamide

• ChemBase ID: 659721
• Molecular Formular: C12H13N7O2
• Molecular Mass: 287.27732
• Monoisotopic Mass: 287.11307269
• SMILES: n12c(nc(cc1NCc1nc(on1)C(=O)N)CC)ccn2
• Canonical SMILES: CCc1cc(NCc2noc(n2)C(=O)N)n2c(n1)ccn2
• InChI: InChI=1S/C12H13N7O2/c1-2-7-5-10(19-9(16-7)3-4-15-19)14-6-8-17-12(11(13)20)21-18-8/h3-5,14H,2,6H2,1H3,(H2,13,20)
• InChIKey: BLGHTCPTGPVWFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[({5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]-1,2,4-oxadiazole-5-carboxamide
• IUPAC Traditional name: 3-[({5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]-1,2,4-oxadiazole-5-carboxamide
• Synonyms: 3-{[(5-ethylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl}-1,2,4-oxadiazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.14299
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.3146967
• LogD (pH = 7.4): 0.31469312
• Log P: 0.31474465
• Molar Refractivity: 85.7341 cm^3
• Polarizability: 26.67603 Å^3
• Polar Surface Area: 124.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.02
• LOG S: -2.62
• Polar Surface Area: 124.23 Å^2
• Rotatable Bonds: 5