N-(2-fluorophenyl)-2-{3-[3-(pyrazin-2-yl)phenyl]-1H-pyrazol-1-yl}acetamide

• ChemBase ID: 639129
• Molecular Formular: C21H16FN5O
• Molecular Mass: 373.3830432
• Monoisotopic Mass: 373.13388838
• SMILES: n1n(CC(=O)Nc2c(F)cccc2)ccc1c1cc(c2nccnc2)ccc1
• Canonical SMILES: O=C(Nc1ccccc1F)Cn1ccc(n1)c1cccc(c1)c1cnccn1
• InChI: InChI=1S/C21H16FN5O/c22-17-6-1-2-7-19(17)25-21(28)14-27-11-8-18(26-27)15-4-3-5-16(12-15)20-13-23-9-10-24-20/h1-13H,14H2,(H,25,28)
• InChIKey: KBMMLMBXTUUXFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-fluorophenyl)-2-{3-[3-(pyrazin-2-yl)phenyl]-1H-pyrazol-1-yl}acetamide
• IUPAC Traditional name: N-(2-fluorophenyl)-2-{3-[3-(pyrazin-2-yl)phenyl]pyrazol-1-yl}acetamide
• Synonyms: N-(2-fluorophenyl)-2-{3-[3-(2-pyrazinyl)phenyl]-1H-pyrazol-1-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.410379
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0868018
• LogD (pH = 7.4): 3.086858
• Log P: 3.0868995
• Molar Refractivity: 114.7543 cm^3
• Polarizability: 41.37268 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.76
• LOG S: -4.28
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 5