2-(3-fluorophenyl)-2-{[3-(2-hydroxyphenyl)-1H-pyrazol-5-yl]formamido}acetic acid

• ChemBase ID: 552123
• Molecular Formular: C18H14FN3O4
• Molecular Mass: 355.3198632
• Monoisotopic Mass: 355.09683416
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)NC(C(=O)O)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)C(C(=O)O)NC(=O)c1[nH]nc(c1)c1ccccc1O
• InChI: InChI=1S/C18H14FN3O4/c19-11-5-3-4-10(8-11)16(18(25)26)20-17(24)14-9-13(21-22-14)12-6-1-2-7-15(12)23/h1-9,16,23H,(H,20,24)(H,21,22)(H,25,26)
• InChIKey: KWZFEOWMDRECGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-fluorophenyl)-2-{[3-(2-hydroxyphenyl)-1H-pyrazol-5-yl]formamido}acetic acid
• IUPAC Traditional name: (3-fluorophenyl)({[5-(2-hydroxyphenyl)-2H-pyrazol-3-yl]formamido})acetic acid
• Synonyms: (3-fluorophenyl)({[3-(2-hydroxyphenyl)-1H-pyrazol-5-yl]carbonyl}amino)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3045878
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 0.3778562
• LogD (pH = 7.4): -0.88342315
• Log P: 2.5583723
• Molar Refractivity: 91.002 cm^3
• Polarizability: 35.02494 Å^3
• Polar Surface Area: 115.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 4
• Log P: 1.1
• LOG S: -2.15
• Polar Surface Area: 115.31 Å^2
• Rotatable Bonds: 5