2-(2-fluorophenyl)-2-{[3-(4-hydroxyphenyl)-1H-pyrazol-5-yl]formamido}acetic acid

• ChemBase ID: 853440
• Molecular Formular: C18H14FN3O4
• Molecular Mass: 355.3198632
• Monoisotopic Mass: 355.09683416
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)O)C(=O)NC(c1c(F)cccc1)C(=O)O
• Canonical SMILES: OC(=O)C(c1ccccc1F)NC(=O)c1[nH]nc(c1)c1ccc(cc1)O
• InChI: InChI=1S/C18H14FN3O4/c19-13-4-2-1-3-12(13)16(18(25)26)20-17(24)15-9-14(21-22-15)10-5-7-11(23)8-6-10/h1-9,16,23H,(H,20,24)(H,21,22)(H,25,26)
• InChIKey: RSQOZEAEEVHVMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-fluorophenyl)-2-{[3-(4-hydroxyphenyl)-1H-pyrazol-5-yl]formamido}acetic acid
• IUPAC Traditional name: (2-fluorophenyl)({[5-(4-hydroxyphenyl)-2H-pyrazol-3-yl]formamido})acetic acid
• Synonyms: (2-fluorophenyl)({[3-(4-hydroxyphenyl)-1H-pyrazol-5-yl]carbonyl}amino)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3998775
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 0.46715492
• LogD (pH = 7.4): -0.8530884
• Log P: 2.5583723
• Molar Refractivity: 91.002 cm^3
• Polarizability: 35.017654 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: 1.36
• LOG S: -2.37
• Polar Surface Area: 115.31 Å^2
• Rotatable Bonds: 5