2-(4-{2-methyl-7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidine-6-carbonyl}-2-oxopiperazin-1-yl)benzonitrile

• ChemBase ID: 536659
• Molecular Formular: C19H16N6O3
• Molecular Mass: 376.36874
• Monoisotopic Mass: 376.1283884
• SMILES: n12c(=O)c(C(=O)N3CC(=O)N(c4c(C#N)cccc4)CC3)c[nH]c1cc(n2)C
• Canonical SMILES: N#Cc1ccccc1N1CCN(CC1=O)C(=O)c1c[nH]c2n(c1=O)nc(c2)C
• InChI: InChI=1S/C19H16N6O3/c1-12-8-16-21-10-14(19(28)25(16)22-12)18(27)23-6-7-24(17(26)11-23)15-5-3-2-4-13(15)9-20/h2-5,8,10,21H,6-7,11H2,1H3
• InChIKey: QNEHAFAXFDOWIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{2-methyl-7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidine-6-carbonyl}-2-oxopiperazin-1-yl)benzonitrile
• IUPAC Traditional name: 2-(4-{2-methyl-7-oxo-4H-pyrazolo[1,5-a]pyrimidine-6-carbonyl}-2-oxopiperazin-1-yl)benzonitrile
• Synonyms: 2-{4-[(2-methyl-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl)carbonyl]-2-oxo-1-piperazinyl}benzonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.878622
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.07448995
• LogD (pH = 7.4): -0.07462522
• Log P: -0.07448816
• Molar Refractivity: 100.3387 cm^3
• Polarizability: 37.028526 Å^3
• Polar Surface Area: 111.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.88
• LOG S: -2.77
• Polar Surface Area: 114.57 Å^2
• Rotatable Bonds: 2