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

• ChemBase ID: 741985
• Molecular Formular: C19H16FN3O3
• Molecular Mass: 353.3470432
• Monoisotopic Mass: 353.11756961
• SMILES: c1(cc(n[nH]1)c1c(F)cccc1)C(=O)NC(C(=O)O)Cc1ccccc1
• Canonical SMILES: OC(=O)C(NC(=O)c1[nH]nc(c1)c1ccccc1F)Cc1ccccc1
• InChI: InChI=1S/C19H16FN3O3/c20-14-9-5-4-8-13(14)15-11-16(23-22-15)18(24)21-17(19(25)26)10-12-6-2-1-3-7-12/h1-9,11,17H,10H2,(H,21,24)(H,22,23)(H,25,26)
• InChIKey: SYVOGABKZLGKFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7179973
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.3685312
• LogD (pH = 7.4): -0.1566032
• Log P: 3.1505988
• Molar Refractivity: 93.7761 cm^3
• Polarizability: 36.229984 Å^3
• Polar Surface Area: 95.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.32
• LOG S: -3.76
• Polar Surface Area: 95.08 Å^2
• Rotatable Bonds: 6