6-[1-(3-methylphenyl)-3-phenyl-1H-1,2,4-triazol-5-yl]-1,2,3,4-tetrahydroquinoxaline-2,3-dione

• ChemBase ID: 341510
• Molecular Formular: C23H17N5O2
• Molecular Mass: 395.41338
• Monoisotopic Mass: 395.13822481
• SMILES: n1c(n(nc1c1ccccc1)c1cc(ccc1)C)c1cc2[nH]c(=O)c(=O)[nH]c2cc1
• Canonical SMILES: Cc1cccc(c1)n1nc(nc1c1ccc2c(c1)[nH]c(=O)c(=O)[nH]2)c1ccccc1
• InChI: InChI=1S/C23H17N5O2/c1-14-6-5-9-17(12-14)28-21(26-20(27-28)15-7-3-2-4-8-15)16-10-11-18-19(13-16)25-23(30)22(29)24-18/h2-13H,1H3,(H,24,29)(H,25,30)
• InChIKey: DMDMRNZJPSUWEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[1-(3-methylphenyl)-3-phenyl-1H-1,2,4-triazol-5-yl]-1,2,3,4-tetrahydroquinoxaline-2,3-dione
• IUPAC Traditional name: 6-[2-(3-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]-1,4-dihydroquinoxaline-2,3-dione
• Synonyms: 6-[1-(3-methylphenyl)-3-phenyl-1H-1,2,4-triazol-5-yl]-1,4-dihydroquinoxaline-2,3-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.074526
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.952902
• LogD (pH = 7.4): 4.952032
• Log P: 4.952918
• Molar Refractivity: 138.0249 cm^3
• Polarizability: 44.186283 Å^3
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.96
• LOG S: -5.46
• Polar Surface Area: 96.43 Å^2
• Rotatable Bonds: 3