5-acetyl-N-[1-(3-propyl-1,2,4-oxadiazol-5-yl)ethyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase ID: 673223
• Molecular Formular: C16H22N6O3
• Molecular Mass: 346.38428
• Monoisotopic Mass: 346.17533859
• SMILES: c1(nn2c(c1)CN(C(=O)C)CC2)C(=O)NC(c1nc(no1)CCC)C
• Canonical SMILES: CCCc1noc(n1)C(NC(=O)c1nn2c(c1)CN(CC2)C(=O)C)C
• InChI: InChI=1S/C16H22N6O3/c1-4-5-14-18-16(25-20-14)10(2)17-15(24)13-8-12-9-21(11(3)23)6-7-22(12)19-13/h8,10H,4-7,9H2,1-3H3,(H,17,24)
• InChIKey: AAFLNKJZYFNWFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-acetyl-N-[1-(3-propyl-1,2,4-oxadiazol-5-yl)ethyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC Traditional name: 5-acetyl-N-[1-(3-propyl-1,2,4-oxadiazol-5-yl)ethyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• Synonyms: 5-acetyl-N-[1-(3-propyl-1,2,4-oxadiazol-5-yl)ethyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.715518
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.48182625
• LogD (pH = 7.4): 0.48182702
• Log P: 0.48182723
• Molar Refractivity: 102.1888 cm^3
• Polarizability: 33.625027 Å^3
• Polar Surface Area: 106.15 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: -0.86
• LOG S: -2.3
• Polar Surface Area: 106.15 Å^2
• Rotatable Bonds: 5