2-[3-(2,6-difluorophenyl)-1H-pyrazol-1-yl]-N-(1-phenyl-1H-pyrazol-5-yl)acetamide

• ChemBase ID: 692493
• Molecular Formular: C20H15F2N5O
• Molecular Mass: 379.3628064
• Monoisotopic Mass: 379.12446657
• SMILES: c1(n(ncc1)c1ccccc1)NC(=O)Cn1nc(c2c(F)cccc2F)cc1
• Canonical SMILES: O=C(Nc1ccnn1c1ccccc1)Cn1ccc(n1)c1c(F)cccc1F
• InChI: InChI=1S/C20H15F2N5O/c21-15-7-4-8-16(22)20(15)17-10-12-26(25-17)13-19(28)24-18-9-11-23-27(18)14-5-2-1-3-6-14/h1-12H,13H2,(H,24,28)
• InChIKey: ZJXWZCXVZTYVCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(2,6-difluorophenyl)-1H-pyrazol-1-yl]-N-(1-phenyl-1H-pyrazol-5-yl)acetamide
• IUPAC Traditional name: 2-[3-(2,6-difluorophenyl)pyrazol-1-yl]-N-(2-phenylpyrazol-3-yl)acetamide
• Synonyms: 2-[3-(2,6-difluorophenyl)-1H-pyrazol-1-yl]-N-(1-phenyl-1H-pyrazol-5-yl)acetamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 64.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 12.759712
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8069332
• LogD (pH = 7.4): 3.8069777
• Log P: 3.8069801
• Molar Refractivity: 112.1353 cm^3
• Polarizability: 38.961296 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 64.74 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 1
• Log P: 4.11
• LOG S: -5.48