N-[(5-{[3-(difluoromethoxy)phenyl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)methyl]acetamide

• ChemBase ID: 515181
• Molecular Formular: C17H20F2N4O2
• Molecular Mass: 350.3631064
• Monoisotopic Mass: 350.15543234
• SMILES: n12c(cc(n1)CNC(=O)C)CN(Cc1cc(OC(F)F)ccc1)CC2
• Canonical SMILES: CC(=O)NCc1nn2c(c1)CN(CC2)Cc1cccc(c1)OC(F)F
• InChI: InChI=1S/C17H20F2N4O2/c1-12(24)20-9-14-8-15-11-22(5-6-23(15)21-14)10-13-3-2-4-16(7-13)25-17(18)19/h2-4,7-8,17H,5-6,9-11H2,1H3,(H,20,24)
• InChIKey: AMIJYNKTVWXPOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-{[3-(difluoromethoxy)phenyl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)methyl]acetamide
• IUPAC Traditional name: N-[(5-{[3-(difluoromethoxy)phenyl]methyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)methyl]acetamide
• Synonyms: N-({5-[3-(difluoromethoxy)benzyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}methyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.161479
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.09574741
• LogD (pH = 7.4): 1.463456
• Log P: 1.6106259
• Molar Refractivity: 99.8923 cm^3
• Polarizability: 33.55998 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.17
• LOG S: -2.92
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 6