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

• ChemBase ID: 375048
• Molecular Formular: C17H17N5O2
• Molecular Mass: 323.34918
• Monoisotopic Mass: 323.13822481
• SMILES: c1(n[nH]c2c1CCC2)C(=O)NCc1nc(no1)Cc1ccccc1
• Canonical SMILES: O=C(c1n[nH]c2c1CCC2)NCc1onc(n1)Cc1ccccc1
• InChI: InChI=1S/C17H17N5O2/c23-17(16-12-7-4-8-13(12)20-21-16)18-10-15-19-14(22-24-15)9-11-5-2-1-3-6-11/h1-3,5-6H,4,7-10H2,(H,18,23)(H,20,21)
• InChIKey: USLDSVRACKRAKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.974258
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3905957
• LogD (pH = 7.4): 2.3905985
• Log P: 2.3905997
• Molar Refractivity: 90.1632 cm^3
• Polarizability: 32.5604 Å^3
• Polar Surface Area: 96.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.02
• LOG S: -2.43
• Polar Surface Area: 96.7 Å^2
• Rotatable Bonds: 5