5-[3-(1H-pyrazol-5-yl)phenyl]furan-2-carboxylic acid

• ChemBase ID: 360806
• Molecular Formular: C14H10N2O3
• Molecular Mass: 254.2408
• Monoisotopic Mass: 254.06914219
• SMILES: o1c(ccc1c1cc(c2[nH]ncc2)ccc1)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(o1)c1cccc(c1)c1ccn[nH]1
• InChI: InChI=1S/C14H10N2O3/c17-14(18)13-5-4-12(19-13)10-3-1-2-9(8-10)11-6-7-15-16-11/h1-8H,(H,15,16)(H,17,18)
• InChIKey: TXICXPZDYZDYNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(1H-pyrazol-5-yl)phenyl]furan-2-carboxylic acid
• IUPAC Traditional name: 5-[3-(2H-pyrazol-3-yl)phenyl]furan-2-carboxylic acid
• Synonyms: 5-[3-(1H-pyrazol-5-yl)phenyl]-2-furoic acid

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 2
• Log P: 3.02
• LOG S: -3.63
• Polar Surface Area: 79.12 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4

JChem

• LogD (pH = 5.5): -0.20446128
• LogD (pH = 7.4): -1.325811
• Log P: 1.8455396
• Molar Refractivity: 69.4199 cm^3
• Polarizability: 28.230986 Å^3
• Polar Surface Area: 79.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 3.174166
• H Acceptors: 3
• H Donor: 2