3-[3-(2-methylpropyl)-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]-1,2-dihydroquinoxalin-2-one

• ChemBase ID: 725356
• Molecular Formular: C19H18N6O
• Molecular Mass: 346.38582
• Monoisotopic Mass: 346.15420923
• SMILES: c1(c2nc3c([nH]c2=O)cccc3)n(nc(n1)CC(C)C)c1ncccc1
• Canonical SMILES: CC(Cc1nc(n(n1)c1ccccn1)c1nc2ccccc2[nH]c1=O)C
• InChI: InChI=1S/C19H18N6O/c1-12(2)11-15-23-18(25(24-15)16-9-5-6-10-20-16)17-19(26)22-14-8-4-3-7-13(14)21-17/h3-10,12H,11H2,1-2H3,(H,22,26)
• InChIKey: XYYMQDMFYARWQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(2-methylpropyl)-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]-1,2-dihydroquinoxalin-2-one
• IUPAC Traditional name: 3-[5-(2-methylpropyl)-2-(pyridin-2-yl)-1,2,4-triazol-3-yl]-1H-quinoxalin-2-one
• Synonyms: 3-(3-isobutyl-1-pyridin-2-yl-1H-1,2,4-triazol-5-yl)quinoxalin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.111691
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.6947947
• LogD (pH = 7.4): 3.694734
• Log P: 3.6948159
• Molar Refractivity: 102.7911 cm^3
• Polarizability: 36.692364 Å^3
• Polar Surface Area: 85.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.57
• LOG S: -3.92
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 4