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

• ChemBase ID: 486294
• Molecular Formular: C16H16N4O3
• Molecular Mass: 312.32324
• Monoisotopic Mass: 312.12224039
• SMILES: n1c(c2cc(n[nH]2)c2c(OC)cccc2)onc1C1COCC1
• Canonical SMILES: COc1ccccc1c1n[nH]c(c1)c1onc(n1)C1COCC1
• InChI: InChI=1S/C16H16N4O3/c1-21-14-5-3-2-4-11(14)12-8-13(19-18-12)16-17-15(20-23-16)10-6-7-22-9-10/h2-5,8,10H,6-7,9H2,1H3,(H,18,19)
• InChIKey: LWTFUYKBLXDCMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.900776
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.41751
• LogD (pH = 7.4): 2.4045706
• Log P: 2.4176824
• Molar Refractivity: 95.1881 cm^3
• Polarizability: 33.25399 Å^3
• Polar Surface Area: 86.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.2
• LOG S: -2.5
• Polar Surface Area: 86.06 Å^2
• Rotatable Bonds: 4