N-[(4-fluorophenyl)methyl]-N-(3-methoxypropyl)-1-methyl-3-phenyl-1H-pyrazole-5-carboxamide

• ChemBase ID: 420360
• Molecular Formular: C22H24FN3O2
• Molecular Mass: 381.4432632
• Monoisotopic Mass: 381.18525524
• SMILES: c1(n(nc(c1)c1ccccc1)C)C(=O)N(Cc1ccc(F)cc1)CCCOC
• Canonical SMILES: COCCCN(C(=O)c1cc(nn1C)c1ccccc1)Cc1ccc(cc1)F
• InChI: InChI=1S/C22H24FN3O2/c1-25-21(15-20(24-25)18-7-4-3-5-8-18)22(27)26(13-6-14-28-2)16-17-9-11-19(23)12-10-17/h3-5,7-12,15H,6,13-14,16H2,1-2H3
• InChIKey: MRMFXTUPKUSZNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-fluorophenyl)methyl]-N-(3-methoxypropyl)-1-methyl-3-phenyl-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-[(4-fluorophenyl)methyl]-N-(3-methoxypropyl)-2-methyl-5-phenylpyrazole-3-carboxamide
• Synonyms: N-(4-fluorobenzyl)-N-(3-methoxypropyl)-1-methyl-3-phenyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.5323205
• LogD (pH = 7.4): 3.5323343
• Log P: 3.5323343
• Molar Refractivity: 119.2128 cm^3
• Polarizability: 41.823765 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.15
• LOG S: -3.82
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 8