7-[2-(4-methylbenzoyl)benzoyl]-5H,6H,7H,8H-imidazo[1,5-a]pyrazine

• ChemBase ID: 679021
• Molecular Formular: C21H19N3O2
• Molecular Mass: 345.39446
• Monoisotopic Mass: 345.14772686
• SMILES: N1(C(=O)c2c(C(=O)c3ccc(cc3)C)cccc2)Cc2n(cnc2)CC1
• Canonical SMILES: Cc1ccc(cc1)C(=O)c1ccccc1C(=O)N1CCn2c(C1)cnc2
• InChI: InChI=1S/C21H19N3O2/c1-15-6-8-16(9-7-15)20(25)18-4-2-3-5-19(18)21(26)23-10-11-24-14-22-12-17(24)13-23/h2-9,12,14H,10-11,13H2,1H3
• InChIKey: AZHQUUZESFUKRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[2-(4-methylbenzoyl)benzoyl]-5H,6H,7H,8H-imidazo[1,5-a]pyrazine
• IUPAC Traditional name: 7-[2-(4-methylbenzoyl)benzoyl]-5H,6H,8H-imidazo[1,5-a]pyrazine
• Synonyms: [2-(5,6-dihydroimidazo[1,5-a]pyrazin-7(8H)-ylcarbonyl)phenyl](4-methylphenyl)methanone

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3490655
• LogD (pH = 7.4): 2.7903605
• Log P: 2.822168
• Molar Refractivity: 100.9191 cm^3
• Polarizability: 37.772755 Å^3
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.47
• LOG S: -2.12
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 3