N'-{1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}butanediamide

• ChemBase ID: 401612
• Molecular Formular: C16H18F2N4O2
• Molecular Mass: 336.3365264
• Monoisotopic Mass: 336.13978228
• SMILES: n1(c(c(cn1)C(NC(=O)CCC(=O)N)C)C)c1c(cc(cc1)F)F
• Canonical SMILES: O=C(NC(c1cnn(c1C)c1ccc(cc1F)F)C)CCC(=O)N
• InChI: InChI=1S/C16H18F2N4O2/c1-9(21-16(24)6-5-15(19)23)12-8-20-22(10(12)2)14-4-3-11(17)7-13(14)18/h3-4,7-9H,5-6H2,1-2H3,(H2,19,23)(H,21,24)
• InChIKey: FLOXHOVLLUJQCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-{1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}butanediamide
• IUPAC Traditional name: N'-{1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl}succinamide
• Synonyms: N-{1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}succinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.955054
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.923051
• LogD (pH = 7.4): 0.9231385
• Log P: 0.9231397
• Molar Refractivity: 85.0537 cm^3
• Polarizability: 32.068844 Å^3
• Polar Surface Area: 90.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.73
• LOG S: -2.28
• Polar Surface Area: 90.01 Å^2
• Rotatable Bonds: 6