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

• ChemBase ID: 751086
• Molecular Formular: C15H16N4O3
• Molecular Mass: 300.31254
• Monoisotopic Mass: 300.12224039
• SMILES: c1(c2nc(no2)CCOC)c(n[nH]c1)c1cc(OC)ccc1
• Canonical SMILES: COCCc1noc(n1)c1c[nH]nc1c1cccc(c1)OC
• InChI: InChI=1S/C15H16N4O3/c1-20-7-6-13-17-15(22-19-13)12-9-16-18-14(12)10-4-3-5-11(8-10)21-2/h3-5,8-9H,6-7H2,1-2H3,(H,16,18)
• InChIKey: HLNSCFPVQMFWSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.628549
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.473256
• LogD (pH = 7.4): 2.4707758
• Log P: 2.473313
• Molar Refractivity: 92.4677 cm^3
• Polarizability: 32.144234 Å^3
• Polar Surface Area: 86.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.86
• LOG S: -2.97
• Polar Surface Area: 86.06 Å^2
• Rotatable Bonds: 6