N-{[5-(2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl}-3-(trimethyl-1H-pyrazol-4-yl)propanamide

• ChemBase ID: 657275
• Molecular Formular: C18H19F2N5O2
• Molecular Mass: 375.3725664
• Monoisotopic Mass: 375.15068131
• SMILES: c1(nc(no1)CNC(=O)CCc1c(n(nc1C)C)C)c1c(F)cccc1F
• Canonical SMILES: O=C(CCc1c(C)nn(c1C)C)NCc1noc(n1)c1c(F)cccc1F
• InChI: InChI=1S/C18H19F2N5O2/c1-10-12(11(2)25(3)23-10)7-8-16(26)21-9-15-22-18(27-24-15)17-13(19)5-4-6-14(17)20/h4-6H,7-9H2,1-3H3,(H,21,26)
• InChIKey: ANZJEPDDEUSNTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl}-3-(trimethyl-1H-pyrazol-4-yl)propanamide
• IUPAC Traditional name: N-{[5-(2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl}-3-(trimethylpyrazol-4-yl)propanamide
• Synonyms: N-{[5-(2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl}-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.828918
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5425904
• LogD (pH = 7.4): 2.5450637
• Log P: 2.5451105
• Molar Refractivity: 117.6039 cm^3
• Polarizability: 35.455345 Å^3
• Polar Surface Area: 85.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.11
• LOG S: -2.89
• Polar Surface Area: 85.84 Å^2
• Rotatable Bonds: 6