1-{5H,6H,7H,8H-imidazo[1,5-a]pyrazin-7-yl}-2-(2,2,2-trifluoro-1-phenylethoxy)ethan-1-one

• ChemBase ID: 552138
• Molecular Formular: C16H16F3N3O2
• Molecular Mass: 339.3123496
• Monoisotopic Mass: 339.11946143
• SMILES: c12n(cnc2)CCN(C(=O)COC(C(F)(F)F)c2ccccc2)C1
• Canonical SMILES: O=C(N1CCn2c(C1)cnc2)COC(C(F)(F)F)c1ccccc1
• InChI: InChI=1S/C16H16F3N3O2/c17-16(18,19)15(12-4-2-1-3-5-12)24-10-14(23)21-6-7-22-11-20-8-13(22)9-21/h1-5,8,11,15H,6-7,9-10H2
• InChIKey: NBUDNBRNWDYLBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5H,6H,7H,8H-imidazo[1,5-a]pyrazin-7-yl}-2-(2,2,2-trifluoro-1-phenylethoxy)ethan-1-one
• IUPAC Traditional name: 1-{5H,6H,8H-imidazo[1,5-a]pyrazin-7-yl}-2-(2,2,2-trifluoro-1-phenylethoxy)ethanone
• Synonyms: 7-[(2,2,2-trifluoro-1-phenylethoxy)acetyl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.707561
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0873122
• LogD (pH = 7.4): 1.5286201
• Log P: 1.560434
• Molar Refractivity: 80.8182 cm^3
• Polarizability: 30.13875 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.36
• LOG S: -3.69
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 4