5-{2-[2-(1H-imidazol-2-yl)-1H-imidazol-1-yl]ethyl}-3-(propan-2-yl)-1,2,4-oxadiazole

• ChemBase ID: 555709
• Molecular Formular: C13H16N6O
• Molecular Mass: 272.30574
• Monoisotopic Mass: 272.13855916
• SMILES: n1c(noc1CCn1c(c2ncc[nH]2)ncc1)C(C)C
• Canonical SMILES: CC(c1noc(n1)CCn1ccnc1c1ncc[nH]1)C
• InChI: InChI=1S/C13H16N6O/c1-9(2)11-17-10(20-18-11)3-7-19-8-6-16-13(19)12-14-4-5-15-12/h4-6,8-9H,3,7H2,1-2H3,(H,14,15)
• InChIKey: USUYYRNUYHEFJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{2-[2-(1H-imidazol-2-yl)-1H-imidazol-1-yl]ethyl}-3-(propan-2-yl)-1,2,4-oxadiazole
• IUPAC Traditional name: 5-{2-[2-(1H-imidazol-2-yl)imidazol-1-yl]ethyl}-3-isopropyl-1,2,4-oxadiazole
• Synonyms: 1-[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)ethyl]-1H,1'H-2,2'-biimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.240119
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7924111
• LogD (pH = 7.4): 1.9413551
• Log P: 1.9437405
• Molar Refractivity: 95.0122 cm^3
• Polarizability: 27.274206 Å^3
• Polar Surface Area: 85.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.31
• LOG S: -2.31
• Polar Surface Area: 85.42 Å^2
• Rotatable Bonds: 5