N-[4-(2-{5H,6H,7H,8H-imidazo[1,5-a]pyrazin-7-yl}-2-oxoethoxy)phenyl]propanamide

• ChemBase ID: 569676
• Molecular Formular: C17H20N4O3
• Molecular Mass: 328.3657
• Monoisotopic Mass: 328.15354052
• SMILES: c12n(cnc2)CCN(C(=O)COc2ccc(NC(=O)CC)cc2)C1
• Canonical SMILES: CCC(=O)Nc1ccc(cc1)OCC(=O)N1CCn2c(C1)cnc2
• InChI: InChI=1S/C17H20N4O3/c1-2-16(22)19-13-3-5-15(6-4-13)24-11-17(23)20-7-8-21-12-18-9-14(21)10-20/h3-6,9,12H,2,7-8,10-11H2,1H3,(H,19,22)
• InChIKey: ZZTPLCZBQOZIMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(2-{5H,6H,7H,8H-imidazo[1,5-a]pyrazin-7-yl}-2-oxoethoxy)phenyl]propanamide
• IUPAC Traditional name: N-[4-(2-{5H,6H,8H-imidazo[1,5-a]pyrazin-7-yl}-2-oxoethoxy)phenyl]propanamide
• Synonyms: N-{4-[2-(5,6-dihydroimidazo[1,5-a]pyrazin-7(8H)-yl)-2-oxoethoxy]phenyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.759646
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.02275292
• LogD (pH = 7.4): 0.41855502
• Log P: 0.45036894
• Molar Refractivity: 90.0839 cm^3
• Polarizability: 33.847286 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.24
• LOG S: -2.7
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 5