2-fluoro-6-[3-(1H-pyrazol-3-yl)phenyl]benzamide

• ChemBase ID: 651108
• Molecular Formular: C16H12FN3O
• Molecular Mass: 281.2843832
• Monoisotopic Mass: 281.09644024
• SMILES: c1(c(c2cc(c3n[nH]cc3)ccc2)cccc1F)C(=O)N
• Canonical SMILES: NC(=O)c1c(F)cccc1c1cccc(c1)c1n[nH]cc1
• InChI: InChI=1S/C16H12FN3O/c17-13-6-2-5-12(15(13)16(18)21)10-3-1-4-11(9-10)14-7-8-19-20-14/h1-9H,(H2,18,21)(H,19,20)
• InChIKey: XDEXTTULWKVLJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-6-[3-(1H-pyrazol-3-yl)phenyl]benzamide
• IUPAC Traditional name: 2-fluoro-6-[3-(1H-pyrazol-3-yl)phenyl]benzamide
• Synonyms: 3-fluoro-3'-(1H-pyrazol-3-yl)-2-biphenylcarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.258061
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.9509032
• LogD (pH = 7.4): 2.9510715
• Log P: 2.9510732
• Molar Refractivity: 78.9406 cm^3
• Polarizability: 31.524464 Å^3
• Polar Surface Area: 71.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.18
• LOG S: -3.11
• Polar Surface Area: 71.77 Å^2
• Rotatable Bonds: 3