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

• ChemBase ID: 569280
• Molecular Formular: C25H27N5O2
• Molecular Mass: 429.51418
• Monoisotopic Mass: 429.21647513
• SMILES: c1(c(n(nc1C)CC)C)CNC(=O)CCc1oc(nn1)c1ccc(cc1)c1ccccc1
• Canonical SMILES: CCn1nc(c(c1C)CNC(=O)CCc1nnc(o1)c1ccc(cc1)c1ccccc1)C
• InChI: InChI=1S/C25H27N5O2/c1-4-30-18(3)22(17(2)29-30)16-26-23(31)14-15-24-27-28-25(32-24)21-12-10-20(11-13-21)19-8-6-5-7-9-19/h5-13H,4,14-16H2,1-3H3,(H,26,31)
• InChIKey: JVMYFXOAIABFES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.20096
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8294694
• LogD (pH = 7.4): 2.8313901
• Log P: 2.8314147
• Molar Refractivity: 147.2801 cm^3
• Polarizability: 48.771873 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: 2.19
• LOG S: -7.09
• Polar Surface Area: 85.84 Å^2
• Rotatable Bonds: 7