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

• ChemBase ID: 648352
• Molecular Formular: C19H17N3O4
• Molecular Mass: 351.35598
• Monoisotopic Mass: 351.12190604
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)O)C(=O)NC(C(=O)O)Cc1ccccc1
• Canonical SMILES: OC(=O)C(NC(=O)c1[nH]nc(c1)c1ccc(cc1)O)Cc1ccccc1
• InChI: InChI=1S/C19H17N3O4/c23-14-8-6-13(7-9-14)15-11-16(22-21-15)18(24)20-17(19(25)26)10-12-4-2-1-3-5-12/h1-9,11,17,23H,10H2,(H,20,24)(H,21,22)(H,25,26)
• InChIKey: DHLIZCINSBFZFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.647597
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 0.8527885
• LogD (pH = 7.4): -0.6298489
• Log P: 2.7043316
• Molar Refractivity: 95.5406 cm^3
• Polarizability: 37.15741 Å^3
• Polar Surface Area: 115.31 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 4
• Log P: 1.04
• LOG S: -2.07
• Polar Surface Area: 115.31 Å^2
• Rotatable Bonds: 6