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

• ChemBase ID: 521127
• Molecular Formular: C18H16FN3O2
• Molecular Mass: 325.3369432
• Monoisotopic Mass: 325.12265499
• SMILES: c1(n[nH]c2c1CCC2)C(=O)NCc1oc(cc1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1ccc(o1)CNC(=O)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C18H16FN3O2/c19-12-6-4-11(5-7-12)16-9-8-13(24-16)10-20-18(23)17-14-2-1-3-15(14)21-22-17/h4-9H,1-3,10H2,(H,20,23)(H,21,22)
• InChIKey: OSQCNFKKCYVMPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.004415
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.0040197
• LogD (pH = 7.4): 3.0040228
• Log P: 3.0040238
• Molar Refractivity: 88.4948 cm^3
• Polarizability: 33.530293 Å^3
• Polar Surface Area: 70.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.64
• LOG S: -3.83
• Polar Surface Area: 70.92 Å^2
• Rotatable Bonds: 4