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

• ChemBase ID: 492075
• Molecular Formular: C17H19F3N4O
• Molecular Mass: 352.3541696
• Monoisotopic Mass: 352.15109591
• SMILES: n12c(cc(n1)CNC(=O)C)CN(Cc1cc(C(F)(F)F)ccc1)CC2
• Canonical SMILES: CC(=O)NCc1nn2c(c1)CN(CC2)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H19F3N4O/c1-12(25)21-9-15-8-16-11-23(5-6-24(16)22-15)10-13-3-2-4-14(7-13)17(18,19)20/h2-4,7-8H,5-6,9-11H2,1H3,(H,21,25)
• InChIKey: KISHTLBVDXSVBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.175401
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.36972305
• LogD (pH = 7.4): 1.6153023
• Log P: 1.7193873
• Molar Refractivity: 99.3939 cm^3
• Polarizability: 32.625202 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.3
• LOG S: -3.33
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5