2,3-dimethyl-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]quinoxaline-6-carboxamide

• ChemBase ID: 528596
• Molecular Formular: C16H18N6O
• Molecular Mass: 310.35372
• Monoisotopic Mass: 310.15420923
• SMILES: c1(nc([nH]n1)C)C(NC(=O)c1cc2nc(c(nc2cc1)C)C)C
• Canonical SMILES: Cc1[nH]nc(n1)C(NC(=O)c1ccc2c(c1)nc(c(n2)C)C)C
• InChI: InChI=1S/C16H18N6O/c1-8-9(2)18-14-7-12(5-6-13(14)17-8)16(23)19-10(3)15-20-11(4)21-22-15/h5-7,10H,1-4H3,(H,19,23)(H,20,21,22)
• InChIKey: DASKTSKWLBLZMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dimethyl-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]quinoxaline-6-carboxamide
• IUPAC Traditional name: 2,3-dimethyl-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]quinoxaline-6-carboxamide
• Synonyms: 2,3-dimethyl-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-6-quinoxalinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.027063
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2880778
• LogD (pH = 7.4): 1.2787216
• Log P: 1.288569
• Molar Refractivity: 86.5279 cm^3
• Polarizability: 33.378517 Å^3
• Polar Surface Area: 96.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.7
• LOG S: -2.06
• Polar Surface Area: 96.45 Å^2
• Rotatable Bonds: 3