2-[4-(2-phenylphenyl)-1H-pyrazol-1-yl]acetic acid

• ChemBase ID: 726856
• Molecular Formular: C17H14N2O2
• Molecular Mass: 278.30526
• Monoisotopic Mass: 278.1055277
• SMILES: c1(cn(nc1)CC(=O)O)c1c(c2ccccc2)cccc1
• Canonical SMILES: OC(=O)Cn1ncc(c1)c1ccccc1c1ccccc1
• InChI: InChI=1S/C17H14N2O2/c20-17(21)12-19-11-14(10-18-19)16-9-5-4-8-15(16)13-6-2-1-3-7-13/h1-11H,12H2,(H,20,21)
• InChIKey: BBMXGSBNYNTJJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2-phenylphenyl)-1H-pyrazol-1-yl]acetic acid
• IUPAC Traditional name: [4-(2-phenylphenyl)pyrazol-1-yl]acetic acid
• Synonyms: (4-biphenyl-2-yl-1H-pyrazol-1-yl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.2629223
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9128104
• LogD (pH = 7.4): 0.18286501
• Log P: 3.1735399
• Molar Refractivity: 91.3184 cm^3
• Polarizability: 33.29387 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.06
• LOG S: -3.45
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4