3-{5-[2-(2-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}-N-[4-(1H-pyrazol-1-yl)butan-2-yl]propanamide

• ChemBase ID: 338267
• Molecular Formular: C21H27N5O3
• Molecular Mass: 397.47078
• Monoisotopic Mass: 397.21138975
• SMILES: n1nc(oc1CCc1c(OC)cccc1)CCC(=O)NC(CCn1nccc1)C
• Canonical SMILES: COc1ccccc1CCc1nnc(o1)CCC(=O)NC(CCn1cccn1)C
• InChI: InChI=1S/C21H27N5O3/c1-16(12-15-26-14-5-13-22-26)23-19(27)9-11-21-25-24-20(29-21)10-8-17-6-3-4-7-18(17)28-2/h3-7,13-14,16H,8-12,15H2,1-2H3,(H,23,27)
• InChIKey: FZFFIEFMJMUMIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-[2-(2-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}-N-[4-(1H-pyrazol-1-yl)butan-2-yl]propanamide
• IUPAC Traditional name: 3-{5-[2-(2-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}-N-[4-(pyrazol-1-yl)butan-2-yl]propanamide
• Synonyms: 3-{5-[2-(2-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}-N-[1-methyl-3-(1H-pyrazol-1-yl)propyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.790791
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2696279
• LogD (pH = 7.4): 1.2697624
• Log P: 1.2697641
• Molar Refractivity: 121.5399 cm^3
• Polarizability: 41.603996 Å^3
• Polar Surface Area: 95.07 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.29
• LOG S: -5.14
• Polar Surface Area: 95.07 Å^2
• Rotatable Bonds: 10