(3-{5-[(trimethyl-1H-pyrazol-1-yl)methyl]-1,2,4-oxadiazol-3-yl}phenyl)methanol

• ChemBase ID: 783851
• Molecular Formular: C16H18N4O2
• Molecular Mass: 298.33972
• Monoisotopic Mass: 298.14297584
• SMILES: n1(nc(c(c1C)C)C)Cc1nc(no1)c1cc(CO)ccc1
• Canonical SMILES: OCc1cccc(c1)c1noc(n1)Cn1nc(c(c1C)C)C
• InChI: InChI=1S/C16H18N4O2/c1-10-11(2)18-20(12(10)3)8-15-17-16(19-22-15)14-6-4-5-13(7-14)9-21/h4-7,21H,8-9H2,1-3H3
• InChIKey: JQQSEBSOZDJCLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-{5-[(trimethyl-1H-pyrazol-1-yl)methyl]-1,2,4-oxadiazol-3-yl}phenyl)methanol
• IUPAC Traditional name: (3-{5-[(trimethylpyrazol-1-yl)methyl]-1,2,4-oxadiazol-3-yl}phenyl)methanol
• Synonyms: (3-{5-[(3,4,5-trimethyl-1H-pyrazol-1-yl)methyl]-1,2,4-oxadiazol-3-yl}phenyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.814694
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.47788
• LogD (pH = 7.4): 2.480129
• Log P: 2.4801579
• Molar Refractivity: 106.5265 cm^3
• Polarizability: 31.625494 Å^3
• Polar Surface Area: 76.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.14
• LOG S: -2.35
• Polar Surface Area: 76.97 Å^2
• Rotatable Bonds: 4