2-hydroxy-1-{5H,6H,7H,8H-imidazo[1,5-a]pyrazin-7-yl}-2-phenylethan-1-one

• ChemBase ID: 698705
• Molecular Formular: C14H15N3O2
• Molecular Mass: 257.2878
• Monoisotopic Mass: 257.11642674
• SMILES: N1(C(=O)C(c2ccccc2)O)Cc2n(cnc2)CC1
• Canonical SMILES: O=C(C(c1ccccc1)O)N1CCn2c(C1)cnc2
• InChI: InChI=1S/C14H15N3O2/c18-13(11-4-2-1-3-5-11)14(19)16-6-7-17-10-15-8-12(17)9-16/h1-5,8,10,13,18H,6-7,9H2
• InChIKey: IZSQXNDHIUFDKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-1-{5H,6H,7H,8H-imidazo[1,5-a]pyrazin-7-yl}-2-phenylethan-1-one
• IUPAC Traditional name: 2-hydroxy-1-{5H,6H,8H-imidazo[1,5-a]pyrazin-7-yl}-2-phenylethanone
• Synonyms: 2-(5,6-dihydroimidazo[1,5-a]pyrazin-7(8H)-yl)-2-oxo-1-phenylethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.449232
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.35872063
• LogD (pH = 7.4): 0.08258316
• Log P: 0.114400506
• Molar Refractivity: 70.692 cm^3
• Polarizability: 27.042097 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.05
• LOG S: -2.43
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 2