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

• ChemBase ID: 332916
• Molecular Formular: C17H15N5O4
• Molecular Mass: 353.3321
• Monoisotopic Mass: 353.11240399
• SMILES: c1(n[nH]c2c1CCC2)C(=O)NCc1nc(on1)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(c1n[nH]c2c1CCC2)NCc1noc(n1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H15N5O4/c23-16(15-10-2-1-3-11(10)20-21-15)18-7-14-19-17(26-22-14)9-4-5-12-13(6-9)25-8-24-12/h4-6H,1-3,7-8H2,(H,18,23)(H,20,21)
• InChIKey: VAPDMIPFJXFNKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.982148
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.1149166
• LogD (pH = 7.4): 2.1149194
• Log P: 2.1149206
• Molar Refractivity: 101.8691 cm^3
• Polarizability: 34.01299 Å^3
• Polar Surface Area: 115.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 0.84
• LOG S: -2.49
• Polar Surface Area: 115.16 Å^2
• Rotatable Bonds: 4