2-{2-benzyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl}-1,4-dihydroquinolin-4-one

• ChemBase ID: 651551
• Molecular Formular: C23H20N4O2
• Molecular Mass: 384.4305
• Monoisotopic Mass: 384.1586259
• SMILES: c1([nH]c2c(c(=O)c1)cccc2)C(=O)N1Cc2n(nc(c2)Cc2ccccc2)CC1
• Canonical SMILES: O=C(N1CCn2c(C1)cc(n2)Cc1ccccc1)c1cc(=O)c2c([nH]1)cccc2
• InChI: InChI=1S/C23H20N4O2/c28-22-14-21(24-20-9-5-4-8-19(20)22)23(29)26-10-11-27-18(15-26)13-17(25-27)12-16-6-2-1-3-7-16/h1-9,13-14H,10-12,15H2,(H,24,28)
• InChIKey: KQNOQWILAQWAOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-benzyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl}-1,4-dihydroquinolin-4-one
• IUPAC Traditional name: 2-{2-benzyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl}-1H-quinolin-4-one
• Synonyms: 2-[(2-benzyl-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl)carbonyl]quinolin-4(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.264803
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0834906
• LogD (pH = 7.4): 3.0318453
• Log P: 3.0844853
• Molar Refractivity: 124.6775 cm^3
• Polarizability: 41.66783 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.18
• LOG S: -4.72
• Polar Surface Area: 70.99 Å^2
• Rotatable Bonds: 3