2-[4-(2-chloro-4-fluorophenyl)-1H-pyrazol-1-yl]-N-methylacetamide

• ChemBase ID: 847483
• Molecular Formular: C12H11ClFN3O
• Molecular Mass: 267.6866432
• Monoisotopic Mass: 267.05746789
• SMILES: c1(cn(nc1)CC(=O)NC)c1c(cc(cc1)F)Cl
• Canonical SMILES: CNC(=O)Cn1ncc(c1)c1ccc(cc1Cl)F
• InChI: InChI=1S/C12H11ClFN3O/c1-15-12(18)7-17-6-8(5-16-17)10-3-2-9(14)4-11(10)13/h2-6H,7H2,1H3,(H,15,18)
• InChIKey: AGPXGCAXTBVNHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2-chloro-4-fluorophenyl)-1H-pyrazol-1-yl]-N-methylacetamide
• IUPAC Traditional name: 2-[4-(2-chloro-4-fluorophenyl)pyrazol-1-yl]-N-methylacetamide
• Synonyms: 2-[4-(2-chloro-4-fluorophenyl)-1H-pyrazol-1-yl]-N-methylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.797749
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6897509
• LogD (pH = 7.4): 1.689794
• Log P: 1.6897947
• Molar Refractivity: 77.9223 cm^3
• Polarizability: 26.381956 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 0.97
• LOG S: -1.98
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 3