5-tert-butyl-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-1,3,4-oxadiazol-2-amine

• ChemBase ID: 844433
• Molecular Formular: C13H20N6O
• Molecular Mass: 276.3375
• Monoisotopic Mass: 276.16985929
• SMILES: o1c(nnc1NCc1nn2c(c1)CNCC2)C(C)(C)C
• Canonical SMILES: CC(c1nnc(o1)NCc1nn2c(c1)CNCC2)(C)C
• InChI: InChI=1S/C13H20N6O/c1-13(2,3)11-16-17-12(20-11)15-7-9-6-10-8-14-4-5-19(10)18-9/h6,14H,4-5,7-8H2,1-3H3,(H,15,17)
• InChIKey: HLHNICZOATTWJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-tert-butyl-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-1,3,4-oxadiazol-2-amine
• IUPAC Traditional name: 5-tert-butyl-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-1,3,4-oxadiazol-2-amine
• Synonyms: 5-tert-butyl-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-1,3,4-oxadiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.668225
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.5198586
• LogD (pH = 7.4): 0.14625786
• Log P: 0.5749449
• Molar Refractivity: 88.9441 cm^3
• Polarizability: 28.380213 Å^3
• Polar Surface Area: 80.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.31
• LOG S: -1.25
• Polar Surface Area: 80.8 Å^2
• Rotatable Bonds: 4