3-[5-(4-phenylphenyl)-1,3,4-oxadiazol-2-yl]-N-[2-(1H-pyrazol-1-yl)ethyl]propanamide

• ChemBase ID: 559124
• Molecular Formular: C22H21N5O2
• Molecular Mass: 387.43444
• Monoisotopic Mass: 387.16952494
• SMILES: n1c(oc(n1)CCC(=O)NCCn1nccc1)c1ccc(cc1)c1ccccc1
• Canonical SMILES: O=C(CCc1nnc(o1)c1ccc(cc1)c1ccccc1)NCCn1cccn1
• InChI: InChI=1S/C22H21N5O2/c28-20(23-14-16-27-15-4-13-24-27)11-12-21-25-26-22(29-21)19-9-7-18(8-10-19)17-5-2-1-3-6-17/h1-10,13,15H,11-12,14,16H2,(H,23,28)
• InChIKey: CKJRUOVFWXAGNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(4-phenylphenyl)-1,3,4-oxadiazol-2-yl]-N-[2-(1H-pyrazol-1-yl)ethyl]propanamide
• IUPAC Traditional name: 3-[5-(4-phenylphenyl)-1,3,4-oxadiazol-2-yl]-N-[2-(pyrazol-1-yl)ethyl]propanamide
• Synonyms: 3-[5-(4-biphenylyl)-1,3,4-oxadiazol-2-yl]-N-[2-(1H-pyrazol-1-yl)ethyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.152252
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2207904
• LogD (pH = 7.4): 2.2209213
• Log P: 2.220923
• Molar Refractivity: 132.2667 cm^3
• Polarizability: 43.486206 Å^3
• Polar Surface Area: 85.84 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.65
• LOG S: -5.75
• Polar Surface Area: 85.84 Å^2
• Rotatable Bonds: 8