7-(5-ethoxyfuran-2-carbonyl)-3,5-dimethyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine

• ChemBase ID: 566599
• Molecular Formular: C14H18N4O3
• Molecular Mass: 290.31772
• Monoisotopic Mass: 290.13789046
• SMILES: c12n(c(nn1)C)C(CN(C(=O)c1oc(cc1)OCC)C2)C
• Canonical SMILES: CCOc1ccc(o1)C(=O)N1CC(C)n2c(C1)nnc2C
• InChI: InChI=1S/C14H18N4O3/c1-4-20-13-6-5-11(21-13)14(19)17-7-9(2)18-10(3)15-16-12(18)8-17/h5-6,9H,4,7-8H2,1-3H3
• InChIKey: PXVVBLDZNSBHOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(5-ethoxyfuran-2-carbonyl)-3,5-dimethyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine
• IUPAC Traditional name: 7-(5-ethoxyfuran-2-carbonyl)-3,5-dimethyl-5H,6H,8H-[1,2,4]triazolo[4,3-a]pyrazine
• Synonyms: 7-(5-ethoxy-2-furoyl)-3,5-dimethyl-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyrazine

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.07004768
• LogD (pH = 7.4): -0.06958456
• Log P: -0.069578655
• Molar Refractivity: 76.6836 cm^3
• Polarizability: 28.417107 Å^3
• Polar Surface Area: 73.39 Å^2
• Rotatable Bonds: 3

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.0
• LOG S: -2.17
• Polar Surface Area: 73.39 Å^2
• Rotatable Bonds: 3