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

• ChemBase ID: 494058
• Molecular Formular: C14H15N3O4
• Molecular Mass: 289.2866
• Monoisotopic Mass: 289.10625598
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)O)C(=O)N[C@H](C(=O)O)CC
• Canonical SMILES: CC[C@@H](C(=O)O)NC(=O)c1[nH]nc(c1)c1ccc(cc1)O
• InChI: InChI=1S/C14H15N3O4/c1-2-10(14(20)21)15-13(19)12-7-11(16-17-12)8-3-5-9(18)6-4-8/h3-7,10,18H,2H2,1H3,(H,15,19)(H,16,17)(H,20,21)/t10-/m0/s1
• InChIKey: JUCIQUZQFVCYPH-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5426915
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -0.3829089
• LogD (pH = 7.4): -1.8001357
• Log P: 1.5705276
• Molar Refractivity: 75.4456 cm^3
• Polarizability: 29.431847 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: -0.11
• LOG S: -1.95
• Polar Surface Area: 115.31 Å^2
• Rotatable Bonds: 5