N-{[1-(2-fluorophenyl)cyclopentyl]methyl}-1H-pyrazole-4-carboxamide

• ChemBase ID: 752368
• Molecular Formular: C16H18FN3O
• Molecular Mass: 287.3320232
• Monoisotopic Mass: 287.14339043
• SMILES: c1(C(=O)NCC2(c3c(F)cccc3)CCCC2)c[nH]nc1
• Canonical SMILES: Fc1ccccc1C1(CCCC1)CNC(=O)c1c[nH]nc1
• InChI: InChI=1S/C16H18FN3O/c17-14-6-2-1-5-13(14)16(7-3-4-8-16)11-18-15(21)12-9-19-20-10-12/h1-2,5-6,9-10H,3-4,7-8,11H2,(H,18,21)(H,19,20)
• InChIKey: RQDGPSQXTKJHDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(2-fluorophenyl)cyclopentyl]methyl}-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: N-{[1-(2-fluorophenyl)cyclopentyl]methyl}-1H-pyrazole-4-carboxamide
• Synonyms: N-{[1-(2-fluorophenyl)cyclopentyl]methyl}-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.017498
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.6758175
• LogD (pH = 7.4): 2.6656914
• Log P: 2.6759675
• Molar Refractivity: 79.574 cm^3
• Polarizability: 29.563574 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.01
• LOG S: -3.87
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 4