2-{4-[3-(5-chloro-2-hydroxyphenyl)-1H-pyrazol-1-yl]phenyl}acetic acid

• ChemBase ID: 685615
• Molecular Formular: C17H13ClN2O3
• Molecular Mass: 328.74972
• Monoisotopic Mass: 328.06146997
• SMILES: n1n(ccc1c1c(ccc(c1)Cl)O)c1ccc(CC(=O)O)cc1
• Canonical SMILES: OC(=O)Cc1ccc(cc1)n1ccc(n1)c1cc(Cl)ccc1O
• InChI: InChI=1S/C17H13ClN2O3/c18-12-3-6-16(21)14(10-12)15-7-8-20(19-15)13-4-1-11(2-5-13)9-17(22)23/h1-8,10,21H,9H2,(H,22,23)
• InChIKey: SYKZBQQLJCVPEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[3-(5-chloro-2-hydroxyphenyl)-1H-pyrazol-1-yl]phenyl}acetic acid
• IUPAC Traditional name: {4-[3-(5-chloro-2-hydroxyphenyl)pyrazol-1-yl]phenyl}acetic acid
• Synonyms: {4-[3-(5-chloro-2-hydroxyphenyl)-1H-pyrazol-1-yl]phenyl}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.4509354
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.944104
• LogD (pH = 7.4): 1.0958852
• Log P: 4.030368
• Molar Refractivity: 87.2772 cm^3
• Polarizability: 35.006084 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.19
• LOG S: -3.35
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 4