N-{[5-(2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl}-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide

• ChemBase ID: 331956
• Molecular Formular: C16H13F2N5O2
• Molecular Mass: 345.3035264
• Monoisotopic Mass: 345.10373112
• SMILES: c1(n[nH]c2c1CCC2)C(=O)NCc1nc(c2c(F)cccc2F)on1
• Canonical SMILES: O=C(c1n[nH]c2c1CCC2)NCc1noc(n1)c1c(F)cccc1F
• InChI: InChI=1S/C16H13F2N5O2/c17-9-4-2-5-10(18)13(9)16-20-12(23-25-16)7-19-15(24)14-8-3-1-6-11(8)21-22-14/h2,4-5H,1,3,6-7H2,(H,19,24)(H,21,22)
• InChIKey: WIPRIRVHUQGURD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl}-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• IUPAC Traditional name: N-{[5-(2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl}-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• Synonyms: N-{[5-(2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl}-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.981436
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.7217593
• LogD (pH = 7.4): 2.7217622
• Log P: 2.7217634
• Molar Refractivity: 96.535 cm^3
• Polarizability: 30.999477 Å^3
• Polar Surface Area: 96.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.73
• LOG S: -2.33
• Polar Surface Area: 96.7 Å^2
• Rotatable Bonds: 4