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

• ChemBase ID: 823613
• Molecular Formular: C15H12N6O
• Molecular Mass: 292.29538
• Monoisotopic Mass: 292.10725903
• SMILES: n1c(noc1Cn1c(c2nc[nH]c2)ncc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1noc(n1)Cn1ccnc1c1c[nH]cn1
• InChI: InChI=1S/C15H12N6O/c1-2-4-11(5-3-1)14-19-13(22-20-14)9-21-7-6-17-15(21)12-8-16-10-18-12/h1-8,10H,9H2,(H,16,18)
• InChIKey: QFXZWSBEBVMIAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 101.5607 cm^3
• Polarizability: 30.973846 Å^3
• Polar Surface Area: 85.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 12.294245
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1637208
• LogD (pH = 7.4): 2.3700886
• Log P: 2.37353

供应商提供(Chembridge)

• Polar Surface Area: 85.42 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 1
• Log P: 2.26
• LOG S: -3.26