3-{1-[2-(2,1,3-benzoxadiazol-4-yl)-1H-imidazol-1-yl]ethyl}-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 532790
• Molecular Formular: C13H11N7O2
• Molecular Mass: 297.27214
• Monoisotopic Mass: 297.09742263
• SMILES: c1(c2n(C(c3[nH]c(=O)[nH]n3)C)ccn2)c2c(non2)ccc1
• Canonical SMILES: O=c1[nH]nc([nH]1)C(n1ccnc1c1cccc2c1non2)C
• InChI: InChI=1S/C13H11N7O2/c1-7(11-15-13(21)17-16-11)20-6-5-14-12(20)8-3-2-4-9-10(8)19-22-18-9/h2-7H,1H3,(H2,15,16,17,21)
• InChIKey: QYQQIFOQMBHBSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[2-(2,1,3-benzoxadiazol-4-yl)-1H-imidazol-1-yl]ethyl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 5-{1-[2-(2,1,3-benzoxadiazol-4-yl)imidazol-1-yl]ethyl}-2,4-dihydro-1,2,4-triazol-3-one
• Synonyms: 5-{1-[2-(2,1,3-benzoxadiazol-4-yl)-1H-imidazol-1-yl]ethyl}-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.345198
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.818756
• LogD (pH = 7.4): 1.1130443
• Log P: 1.1634797
• Molar Refractivity: 86.1883 cm^3
• Polarizability: 29.801954 Å^3
• Polar Surface Area: 110.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.3
• LOG S: -2.42
• Polar Surface Area: 118.28 Å^2
• Rotatable Bonds: 3