N'-(2,3-dimethylphenyl)-N-{1-[1-(2-fluorophenyl)-1H-pyrazol-4-yl]ethyl}propanediamide

• ChemBase ID: 656025
• Molecular Formular: C22H23FN4O2
• Molecular Mass: 394.4420232
• Monoisotopic Mass: 394.18050422
• SMILES: n1(ncc(c1)C(NC(=O)CC(=O)Nc1c(c(ccc1)C)C)C)c1c(F)cccc1
• Canonical SMILES: O=C(NC(c1cnn(c1)c1ccccc1F)C)CC(=O)Nc1cccc(c1C)C
• InChI: InChI=1S/C22H23FN4O2/c1-14-7-6-9-19(15(14)2)26-22(29)11-21(28)25-16(3)17-12-24-27(13-17)20-10-5-4-8-18(20)23/h4-10,12-13,16H,11H2,1-3H3,(H,25,28)(H,26,29)
• InChIKey: AFNIWFLFZHNRPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-(2,3-dimethylphenyl)-N-{1-[1-(2-fluorophenyl)-1H-pyrazol-4-yl]ethyl}propanediamide
• IUPAC Traditional name: N'-(2,3-dimethylphenyl)-N-{1-[1-(2-fluorophenyl)pyrazol-4-yl]ethyl}propanediamide
• Synonyms: N-(2,3-dimethylphenyl)-N'-{1-[1-(2-fluorophenyl)-1H-pyrazol-4-yl]ethyl}malonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.157958
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.9163013
• LogD (pH = 7.4): 3.9163284
• Log P: 3.9163294
• Molar Refractivity: 111.6759 cm^3
• Polarizability: 41.801426 Å^3
• Polar Surface Area: 76.02 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: 3.1
• LOG S: -4.72
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 6