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

• ChemBase ID: 735763
• Molecular Formular: C20H18N6O
• Molecular Mass: 358.39652
• Monoisotopic Mass: 358.15420923
• SMILES: n1c(n[nH]c1CNC(=O)c1cc2nc(c(nc2cc1)C)C)c1ccccc1
• Canonical SMILES: O=C(c1ccc2c(c1)nc(c(n2)C)C)NCc1[nH]nc(n1)c1ccccc1
• InChI: InChI=1S/C20H18N6O/c1-12-13(2)23-17-10-15(8-9-16(17)22-12)20(27)21-11-18-24-19(26-25-18)14-6-4-3-5-7-14/h3-10H,11H2,1-2H3,(H,21,27)(H,24,25,26)
• InChIKey: NQUFZGBIXLDBHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.050638
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.6061416
• LogD (pH = 7.4): 2.5225136
• Log P: 2.6074128
• Molar Refractivity: 112.8207 cm^3
• Polarizability: 40.055634 Å^3
• Polar Surface Area: 96.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.54
• LOG S: -3.98
• Polar Surface Area: 96.45 Å^2
• Rotatable Bonds: 4