N-{[1-(2-fluorophenyl)cyclopentyl]methyl}-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase ID: 603071
• Molecular Formular: C19H24FN3O
• Molecular Mass: 329.4117632
• Monoisotopic Mass: 329.19034062
• SMILES: c1([nH]nc(c1)CCC)C(=O)NCC1(c2c(F)cccc2)CCCC1
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)NCC1(CCCC1)c1ccccc1F
• InChI: InChI=1S/C19H24FN3O/c1-2-7-14-12-17(23-22-14)18(24)21-13-19(10-5-6-11-19)15-8-3-4-9-16(15)20/h3-4,8-9,12H,2,5-7,10-11,13H2,1H3,(H,21,24)(H,22,23)
• InChIKey: HSDJMTAFFVLOBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(2-fluorophenyl)cyclopentyl]methyl}-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-{[1-(2-fluorophenyl)cyclopentyl]methyl}-5-propyl-2H-pyrazole-3-carboxamide
• Synonyms: N-{[1-(2-fluorophenyl)cyclopentyl]methyl}-3-propyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.797743
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.8722954
• LogD (pH = 7.4): 3.8707497
• Log P: 3.8724434
• Molar Refractivity: 93.2709 cm^3
• Polarizability: 34.99471 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.58
• LOG S: -4.66
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 6