3-(5-{5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl}-1,2,4-oxadiazol-3-yl)pyridazine

• ChemBase ID: 717797
• Molecular Formular: C14H11N7O
• Molecular Mass: 293.28344
• Monoisotopic Mass: 293.10250801
• SMILES: c12n(nc(c3nc(no3)c3nnccc3)c1)c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)cc(n2)c1onc(n1)c1cccnn1
• InChI: InChI=1S/C14H11N7O/c1-8-6-9(2)21-12(16-8)7-11(19-21)14-17-13(20-22-14)10-4-3-5-15-18-10/h3-7H,1-2H3
• InChIKey: VFQNFAIJRYFMSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-{5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl}-1,2,4-oxadiazol-3-yl)pyridazine
• IUPAC Traditional name: 3-(5-{5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl}-1,2,4-oxadiazol-3-yl)pyridazine
• Synonyms: 5,7-dimethyl-2-[3-(3-pyridazinyl)-1,2,4-oxadiazol-5-yl]pyrazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.7339388
• LogD (pH = 7.4): 1.7339479
• Log P: 1.733948
• Molar Refractivity: 111.606 cm^3
• Polarizability: 29.859665 Å^3
• Polar Surface Area: 94.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.11
• LOG S: -2.29
• Polar Surface Area: 94.89 Å^2
• Rotatable Bonds: 2