5-[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]-3-[(methylsulfanyl)methyl]-1,2,4-oxadiazole

• ChemBase ID: 839071
• Molecular Formular: C14H14N4O2S
• Molecular Mass: 302.35156
• Monoisotopic Mass: 302.08374671
• SMILES: c1(c2nc(no2)CSC)cc(n[nH]1)c1cc(OC)ccc1
• Canonical SMILES: CSCc1noc(n1)c1[nH]nc(c1)c1cccc(c1)OC
• InChI: InChI=1S/C14H14N4O2S/c1-19-10-5-3-4-9(6-10)11-7-12(17-16-11)14-15-13(8-21-2)18-20-14/h3-7H,8H2,1-2H3,(H,16,17)
• InChIKey: WDOSQWSYLSDIJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]-3-[(methylsulfanyl)methyl]-1,2,4-oxadiazole
• IUPAC Traditional name: 5-[5-(3-methoxyphenyl)-2H-pyrazol-3-yl]-3-[(methylsulfanyl)methyl]-1,2,4-oxadiazole
• Synonyms: 5-[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]-3-[(methylthio)methyl]-1,2,4-oxadiazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.069139
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.939333
• LogD (pH = 7.4): 2.930511
• Log P: 2.9394548
• Molar Refractivity: 93.6726 cm^3
• Polarizability: 32.741913 Å^3
• Polar Surface Area: 76.83 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: 2.18
• LOG S: -3.26
• Polar Surface Area: 76.83 Å^2
• Rotatable Bonds: 5