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

• ChemBase ID: 567648
• Molecular Formular: C17H15N3O5
• Molecular Mass: 341.3181
• Monoisotopic Mass: 341.1011706
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)NC(CC(=O)O)c1occc1
• Canonical SMILES: OC(=O)CC(c1ccco1)NC(=O)c1[nH]nc(c1)c1ccccc1O
• InChI: InChI=1S/C17H15N3O5/c21-14-5-2-1-4-10(14)11-8-13(20-19-11)17(24)18-12(9-16(22)23)15-6-3-7-25-15/h1-8,12,21H,9H2,(H,18,24)(H,19,20)(H,22,23)
• InChIKey: VSJUKRNDNWEDGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.084118
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 0.13130783
• LogD (pH = 7.4): -1.5646377
• Log P: 1.5607406
• Molar Refractivity: 87.8008 cm^3
• Polarizability: 34.073074 Å^3
• Polar Surface Area: 128.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 4
• Log P: 0.37
• LOG S: -1.43
• Polar Surface Area: 128.45 Å^2
• Rotatable Bonds: 6