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

• ChemBase ID: 718348
• Molecular Formular: C16H14N6O2
• Molecular Mass: 322.32136
• Monoisotopic Mass: 322.11782372
• SMILES: c1(c2n(C(c3[nH]c(=O)[nH]n3)C)ccn2)nc(oc1)c1ccccc1
• Canonical SMILES: O=c1[nH]nc([nH]1)C(n1ccnc1c1coc(n1)c1ccccc1)C
• InChI: InChI=1S/C16H14N6O2/c1-10(13-19-16(23)21-20-13)22-8-7-17-14(22)12-9-24-15(18-12)11-5-3-2-4-6-11/h2-10H,1H3,(H2,19,20,21,23)
• InChIKey: FUACWKACQXJLKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.344368
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0942206
• LogD (pH = 7.4): 2.1219087
• Log P: 2.165969
• Molar Refractivity: 105.5505 cm^3
• Polarizability: 33.40144 Å^3
• Polar Surface Area: 97.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.37
• LOG S: -1.87
• Polar Surface Area: 105.39 Å^2
• Rotatable Bonds: 4