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

• ChemBase ID: 547323
• Molecular Formular: C19H16FN3O4
• Molecular Mass: 369.3464432
• Monoisotopic Mass: 369.11248423
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)NC(CC(=O)O)c1c(F)cccc1
• Canonical SMILES: OC(=O)CC(c1ccccc1F)NC(=O)c1[nH]nc(c1)c1ccccc1O
• InChI: InChI=1S/C19H16FN3O4/c20-13-7-3-1-5-11(13)14(10-18(25)26)21-19(27)16-9-15(22-23-16)12-6-2-4-8-17(12)24/h1-9,14,24H,10H2,(H,21,27)(H,22,23)(H,25,26)
• InChIKey: DOLKGZAFDJFJIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9122467
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 1.0486288
• LogD (pH = 7.4): -0.58057004
• Log P: 2.6431959
• Molar Refractivity: 95.6263 cm^3
• Polarizability: 36.8582 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: 1.26
• LOG S: -2.39
• Polar Surface Area: 115.31 Å^2
• Rotatable Bonds: 6