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

• ChemBase ID: 407612
• Molecular Formular: C13H14F3N5O2
• Molecular Mass: 329.2777696
• Monoisotopic Mass: 329.10995937
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N(CCc1nc(C(F)(F)F)on1)C
• Canonical SMILES: CN(C(=O)c1n[nH]c2c1CCC2)CCc1noc(n1)C(F)(F)F
• InChI: InChI=1S/C13H14F3N5O2/c1-21(6-5-9-17-12(23-20-9)13(14,15)16)11(22)10-7-3-2-4-8(7)18-19-10/h2-6H2,1H3,(H,18,19)
• InChIKey: ROXCJZNATAQHQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.964371
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0755546
• LogD (pH = 7.4): 2.0755584
• Log P: 2.0755587
• Molar Refractivity: 76.0476 cm^3
• Polarizability: 26.363108 Å^3
• Polar Surface Area: 87.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.33
• LOG S: -3.19
• Polar Surface Area: 87.91 Å^2
• Rotatable Bonds: 5