2-(2,4-difluorophenyl)-N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methylacetamide

• ChemBase ID: 660202
• Molecular Formular: C20H19F2N3O2
• Molecular Mass: 371.3805664
• Monoisotopic Mass: 371.1445333
• SMILES: n1(ncc(c1)CN(C(=O)Cc1c(cc(cc1)F)F)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)CN(C(=O)Cc1ccc(cc1F)F)C
• InChI: InChI=1S/C20H19F2N3O2/c1-24(20(26)8-15-6-7-16(21)9-19(15)22)12-14-11-23-25(13-14)17-4-3-5-18(10-17)27-2/h3-7,9-11,13H,8,12H2,1-2H3
• InChIKey: SIKQRGVYNVEUHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-difluorophenyl)-N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methylacetamide
• IUPAC Traditional name: 2-(2,4-difluorophenyl)-N-{[1-(3-methoxyphenyl)pyrazol-4-yl]methyl}-N-methylacetamide
• Synonyms: 2-(2,4-difluorophenyl)-N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methylacetamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 3.1894274
• Log P: 3.1894279
• Molar Refractivity: 98.8515 cm^3
• Polarizability: 37.428776 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1893966

供应商提供(Chembridge)

• Log P: 2.43
• LOG S: -3.98
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 0