5,7-dimethyl-N-{1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl}pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase ID: 635619
• Molecular Formular: C17H22N6O2
• Molecular Mass: 342.39558
• Monoisotopic Mass: 342.18042397
• SMILES: c12c(C(=O)NC(c3nc(no3)CC(C)C)C)cnn1c(cc(n2)C)C
• Canonical SMILES: CC(Cc1noc(n1)C(NC(=O)c1cnn2c1nc(C)cc2C)C)C
• InChI: InChI=1S/C17H22N6O2/c1-9(2)6-14-21-17(25-22-14)12(5)20-16(24)13-8-18-23-11(4)7-10(3)19-15(13)23/h7-9,12H,6H2,1-5H3,(H,20,24)
• InChIKey: ZBRSWYLXNRXRTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dimethyl-N-{1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl}pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC Traditional name: 5,7-dimethyl-N-{1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl}pyrazolo[1,5-a]pyrimidine-3-carboxamide
• Synonyms: N-[1-(3-isobutyl-1,2,4-oxadiazol-5-yl)ethyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.481769
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2415433
• LogD (pH = 7.4): 2.2415447
• Log P: 2.241548
• Molar Refractivity: 104.9404 cm^3
• Polarizability: 34.491997 Å^3
• Polar Surface Area: 98.21 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.47
• LOG S: -3.81
• Polar Surface Area: 98.21 Å^2
• Rotatable Bonds: 5