1-{2-benzyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}-4-phenylbutane-1,4-dione

• ChemBase ID: 518438
• Molecular Formular: C23H23N3O2
• Molecular Mass: 373.44762
• Monoisotopic Mass: 373.17902699
• SMILES: c12n(nc(c1)Cc1ccccc1)CCN(C2)C(=O)CCC(=O)c1ccccc1
• Canonical SMILES: O=C(N1CCn2c(C1)cc(n2)Cc1ccccc1)CCC(=O)c1ccccc1
• InChI: InChI=1S/C23H23N3O2/c27-22(19-9-5-2-6-10-19)11-12-23(28)25-13-14-26-21(17-25)16-20(24-26)15-18-7-3-1-4-8-18/h1-10,16H,11-15,17H2
• InChIKey: PGAQQIUSSTXXKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-benzyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}-4-phenylbutane-1,4-dione
• IUPAC Traditional name: 1-{2-benzyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}-4-phenylbutane-1,4-dione
• Synonyms: 4-(2-benzyl-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl)-4-oxo-1-phenylbutan-1-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.941794
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8624027
• LogD (pH = 7.4): 2.8626814
• Log P: 2.862685
• Molar Refractivity: 119.7076 cm^3
• Polarizability: 41.505127 Å^3
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.93
• LOG S: -4.42
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 6