2-butoxy-N-{[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methylacetamide

• ChemBase ID: 440398
• Molecular Formular: C17H22FN3O2
• Molecular Mass: 319.3738832
• Monoisotopic Mass: 319.16960518
• SMILES: c1(c([nH]nc1)c1ccc(cc1)F)CN(C(=O)COCCCC)C
• Canonical SMILES: CCCCOCC(=O)N(Cc1cn[nH]c1c1ccc(cc1)F)C
• InChI: InChI=1S/C17H22FN3O2/c1-3-4-9-23-12-16(22)21(2)11-14-10-19-20-17(14)13-5-7-15(18)8-6-13/h5-8,10H,3-4,9,11-12H2,1-2H3,(H,19,20)
• InChIKey: CAVWZSOOFNNNMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-butoxy-N-{[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methylacetamide
• IUPAC Traditional name: 2-butoxy-N-{[3-(4-fluorophenyl)-2H-pyrazol-4-yl]methyl}-N-methylacetamide
• Synonyms: 2-butoxy-N-{[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.587784
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3053246
• LogD (pH = 7.4): 2.305398
• Log P: 2.3054268
• Molar Refractivity: 88.1164 cm^3
• Polarizability: 34.35592 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.77
• LOG S: -3.89
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 8