3-{2-[4-(1H-imidazol-2-yl)-1H-1,2,3-triazol-1-yl]ethoxy}-4-methyl-1,2,5-oxadiazole

• ChemBase ID: 588541
• Molecular Formular: C10H11N7O2
• Molecular Mass: 261.24004
• Monoisotopic Mass: 261.09742263
• SMILES: c1(nnn(c1)CCOc1nonc1C)c1ncc[nH]1
• Canonical SMILES: Cc1nonc1OCCn1nnc(c1)c1ncc[nH]1
• InChI: InChI=1S/C10H11N7O2/c1-7-10(15-19-14-7)18-5-4-17-6-8(13-16-17)9-11-2-3-12-9/h2-3,6H,4-5H2,1H3,(H,11,12)
• InChIKey: BACAWHUYGDSXMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[4-(1H-imidazol-2-yl)-1H-1,2,3-triazol-1-yl]ethoxy}-4-methyl-1,2,5-oxadiazole
• IUPAC Traditional name: 3-{2-[4-(1H-imidazol-2-yl)-1,2,3-triazol-1-yl]ethoxy}-4-methyl-1,2,5-oxadiazole
• Synonyms: 3-{2-[4-(1H-imidazol-2-yl)-1H-1,2,3-triazol-1-yl]ethoxy}-4-methyl-1,2,5-oxadiazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.964468
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.18042941
• LogD (pH = 7.4): 0.26969436
• Log P: 0.27110317
• Molar Refractivity: 86.8306 cm^3
• Polarizability: 24.248486 Å^3
• Polar Surface Area: 107.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -0.34
• LOG S: -2.12
• Polar Surface Area: 107.54 Å^2
• Rotatable Bonds: 5