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

• ChemBase ID: 704322
• Molecular Formular: C18H16N4O2S
• Molecular Mass: 352.41024
• Monoisotopic Mass: 352.09939677
• SMILES: n1c(noc1COC)Cn1nc(cc1)c1cc(c2sccc2)ccc1
• Canonical SMILES: COCc1onc(n1)Cn1ccc(n1)c1cccc(c1)c1cccs1
• InChI: InChI=1S/C18H16N4O2S/c1-23-12-18-19-17(21-24-18)11-22-8-7-15(20-22)13-4-2-5-14(10-13)16-6-3-9-25-16/h2-10H,11-12H2,1H3
• InChIKey: JOTSEVFYMITBAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(methoxymethyl)-3-({3-[3-(thiophen-2-yl)phenyl]-1H-pyrazol-1-yl}methyl)-1,2,4-oxadiazole
• IUPAC Traditional name: 5-(methoxymethyl)-3-({3-[3-(thiophen-2-yl)phenyl]pyrazol-1-yl}methyl)-1,2,4-oxadiazole
• Synonyms: 5-(methoxymethyl)-3-({3-[3-(2-thienyl)phenyl]-1H-pyrazol-1-yl}methyl)-1,2,4-oxadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.6515777
• LogD (pH = 7.4): 3.6516716
• Log P: 3.6516728
• Molar Refractivity: 107.3852 cm^3
• Polarizability: 38.51645 Å^3
• Polar Surface Area: 65.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.0
• LOG S: -4.33
• Polar Surface Area: 65.97 Å^2
• Rotatable Bonds: 6