2-[2-oxo-4-(4-oxo-3,4-dihydrophthalazine-1-carbonyl)piperazin-1-yl]benzonitrile

• ChemBase ID: 424834
• Molecular Formular: C20H15N5O3
• Molecular Mass: 373.3648
• Monoisotopic Mass: 373.11748937
• SMILES: c1(n[nH]c(=O)c2c1cccc2)C(=O)N1CC(=O)N(c2c(C#N)cccc2)CC1
• Canonical SMILES: N#Cc1ccccc1N1CCN(CC1=O)C(=O)c1n[nH]c(=O)c2c1cccc2
• InChI: InChI=1S/C20H15N5O3/c21-11-13-5-1-4-8-16(13)25-10-9-24(12-17(25)26)20(28)18-14-6-2-3-7-15(14)19(27)23-22-18/h1-8H,9-10,12H2,(H,23,27)
• InChIKey: XGGLVADZJBKQIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-oxo-4-(4-oxo-3,4-dihydrophthalazine-1-carbonyl)piperazin-1-yl]benzonitrile
• IUPAC Traditional name: 2-[2-oxo-4-(4-oxo-3H-phthalazine-1-carbonyl)piperazin-1-yl]benzonitrile
• Synonyms: 2-{2-oxo-4-[(4-oxo-3,4-dihydro-1-phthalazinyl)carbonyl]-1-piperazinyl}benzonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.809044
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.89595836
• LogD (pH = 7.4): 0.8958103
• Log P: 0.8959603
• Molar Refractivity: 100.6372 cm^3
• Polarizability: 37.338486 Å^3
• Polar Surface Area: 105.87 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: 0.24
• LOG S: -3.7
• Polar Surface Area: 110.16 Å^2
• Rotatable Bonds: 2