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

• ChemBase ID: 476660
• Molecular Formular: C18H22F2N4O2
• Molecular Mass: 364.3896864
• Monoisotopic Mass: 364.1710824
• SMILES: n1(c(c(cn1)C(NC(=O)CCCNC(=O)C)C)C)c1c(cc(cc1)F)F
• Canonical SMILES: O=C(NC(c1cnn(c1C)c1ccc(cc1F)F)C)CCCNC(=O)C
• InChI: InChI=1S/C18H22F2N4O2/c1-11(23-18(26)5-4-8-21-13(3)25)15-10-22-24(12(15)2)17-7-6-14(19)9-16(17)20/h6-7,9-11H,4-5,8H2,1-3H3,(H,21,25)(H,23,26)
• InChIKey: RFAYMTYQRDNMTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.107984
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3255215
• LogD (pH = 7.4): 1.3256091
• Log P: 1.3256103
• Molar Refractivity: 94.5961 cm^3
• Polarizability: 35.72073 Å^3
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.2
• LOG S: -2.88
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 7