N-[2-(2-fluorophenoxy)ethyl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide

• ChemBase ID: 570425
• Molecular Formular: C15H16FN3O2
• Molecular Mass: 289.3048432
• Monoisotopic Mass: 289.12265499
• SMILES: c1(n[nH]c2c1CCC2)C(=O)NCCOc1c(F)cccc1
• Canonical SMILES: O=C(c1n[nH]c2c1CCC2)NCCOc1ccccc1F
• InChI: InChI=1S/C15H16FN3O2/c16-11-5-1-2-7-13(11)21-9-8-17-15(20)14-10-4-3-6-12(10)18-19-14/h1-2,5,7H,3-4,6,8-9H2,(H,17,20)(H,18,19)
• InChIKey: NDXBBLVPRCVZGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.037968
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.296123
• LogD (pH = 7.4): 2.2961261
• Log P: 2.2961273
• Molar Refractivity: 77.0298 cm^3
• Polarizability: 28.301052 Å^3
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.47
• LOG S: -2.57
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 5