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

• ChemBase ID: 358902
• Molecular Formular: C14H15N5O2
• Molecular Mass: 285.3012
• Monoisotopic Mass: 285.12257475
• SMILES: n1c([nH]nc1CC(C)C)c1cc2[nH]c(=O)c(=O)[nH]c2cc1
• Canonical SMILES: CC(Cc1n[nH]c(n1)c1ccc2c(c1)[nH]c(=O)c(=O)[nH]2)C
• InChI: InChI=1S/C14H15N5O2/c1-7(2)5-11-17-12(19-18-11)8-3-4-9-10(6-8)16-14(21)13(20)15-9/h3-4,6-7H,5H2,1-2H3,(H,15,20)(H,16,21)(H,17,18,19)
• InChIKey: GQVIKZZHFLWEGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.509943
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.299248
• LogD (pH = 7.4): 2.2681673
• Log P: 2.2997487
• Molar Refractivity: 91.2992 cm^3
• Polarizability: 29.178125 Å^3
• Polar Surface Area: 99.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.11
• LOG S: -2.23
• Polar Surface Area: 107.29 Å^2
• Rotatable Bonds: 3