3-(2-{3,5-dimethyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl}-2-oxoethyl)-1,3-oxazolidin-2-one

• ChemBase ID: 547399
• Molecular Formular: C12H17N5O3
• Molecular Mass: 279.29508
• Monoisotopic Mass: 279.13313943
• SMILES: c12n(c(nn1)C)C(CN(C(=O)CN1C(=O)OCC1)C2)C
• Canonical SMILES: O=C(N1CC(C)n2c(C1)nnc2C)CN1CCOC1=O
• InChI: InChI=1S/C12H17N5O3/c1-8-5-16(6-10-14-13-9(2)17(8)10)11(18)7-15-3-4-20-12(15)19/h8H,3-7H2,1-2H3
• InChIKey: GZPCLHHVIJCXSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-{3,5-dimethyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl}-2-oxoethyl)-1,3-oxazolidin-2-one
• IUPAC Traditional name: 3-(2-{3,5-dimethyl-5H,6H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl}-2-oxoethyl)-1,3-oxazolidin-2-one
• Synonyms: 3-[2-(3,5-dimethyl-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)-2-oxoethyl]-1,3-oxazolidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.292782
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.7067375
• LogD (pH = 7.4): -1.7062743
• Log P: -1.7062684
• Molar Refractivity: 70.5119 cm^3
• Polarizability: 26.402119 Å^3
• Polar Surface Area: 80.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -1.05
• LOG S: -1.65
• Polar Surface Area: 80.56 Å^2
• Rotatable Bonds: 2