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

• ChemBase ID: 504558
• Molecular Formular: C14H15N3O4
• Molecular Mass: 289.2866
• Monoisotopic Mass: 289.10625598
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)NCC(C(=O)O)C
• Canonical SMILES: OC(=O)C(CNC(=O)c1[nH]nc(c1)c1ccccc1O)C
• InChI: InChI=1S/C14H15N3O4/c1-8(14(20)21)7-15-13(19)11-6-10(16-17-11)9-4-2-3-5-12(9)18/h2-6,8,18H,7H2,1H3,(H,15,19)(H,16,17)(H,20,21)
• InChIKey: CSFHNYFSEDBYEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8667867
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -0.37927386
• LogD (pH = 7.4): -1.9876554
• Log P: 1.25924
• Molar Refractivity: 75.7016 cm^3
• Polarizability: 29.439054 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: -0.55
• LOG S: -1.57
• Polar Surface Area: 115.31 Å^2
• Rotatable Bonds: 5