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

• ChemBase ID: 410636
• Molecular Formular: C17H19F3N4O2
• Molecular Mass: 368.3535696
• Monoisotopic Mass: 368.14601053
• SMILES: n12c(cc(n1)CNC(=O)C)CN(Cc1c(OC(F)(F)F)cccc1)CC2
• Canonical SMILES: CC(=O)NCc1nn2c(c1)CN(CC2)Cc1ccccc1OC(F)(F)F
• InChI: InChI=1S/C17H19F3N4O2/c1-12(25)21-9-14-8-15-11-23(6-7-24(15)22-14)10-13-4-2-3-5-16(13)26-17(18,19)20/h2-5,8H,6-7,9-11H2,1H3,(H,21,25)
• InChIKey: XQBCBIKUBHFDPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.970169
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1523118
• LogD (pH = 7.4): 2.270908
• Log P: 2.2726505
• Molar Refractivity: 96.4905 cm^3
• Polarizability: 33.38558 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: 0.68
• LOG S: -2.47
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 6