1-{2-benzyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}-3,3,3-trifluoropropan-1-one

• ChemBase ID: 724799
• Molecular Formular: C16H16F3N3O
• Molecular Mass: 323.3129496
• Monoisotopic Mass: 323.12454681
• SMILES: c12n(nc(c1)Cc1ccccc1)CCN(C(=O)CC(F)(F)F)C2
• Canonical SMILES: O=C(N1CCn2c(C1)cc(n2)Cc1ccccc1)CC(F)(F)F
• InChI: InChI=1S/C16H16F3N3O/c17-16(18,19)10-15(23)21-6-7-22-14(11-21)9-13(20-22)8-12-4-2-1-3-5-12/h1-5,9H,6-8,10-11H2
• InChIKey: ANSVRJPPGWVMMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-benzyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}-3,3,3-trifluoropropan-1-one
• IUPAC Traditional name: 1-{2-benzyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}-3,3,3-trifluoropropan-1-one
• Synonyms: 2-benzyl-5-(3,3,3-trifluoropropanoyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.829414
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3482618
• LogD (pH = 7.4): 2.348381
• Log P: 2.348546
• Molar Refractivity: 90.5566 cm^3
• Polarizability: 29.300735 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.56
• LOG S: -3.74
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 4