2-{4-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-4-methylphenyl]phenyl}-2-hydroxyacetic acid

• ChemBase ID: 609940
• Molecular Formular: C20H20N2O3
• Molecular Mass: 336.3844
• Monoisotopic Mass: 336.14739251
• SMILES: n1(c2c(ccc(c2)C)c2ccc(C(C(=O)O)O)cc2)nc(cc1C)C
• Canonical SMILES: Cc1ccc(c(c1)n1nc(cc1C)C)c1ccc(cc1)C(C(=O)O)O
• InChI: InChI=1S/C20H20N2O3/c1-12-4-9-17(18(10-12)22-14(3)11-13(2)21-22)15-5-7-16(8-6-15)19(23)20(24)25/h4-11,19,23H,1-3H3,(H,24,25)
• InChIKey: YZWIMVUACGGMND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-4-methylphenyl]phenyl}-2-hydroxyacetic acid
• IUPAC Traditional name: {4-[2-(3,5-dimethylpyrazol-1-yl)-4-methylphenyl]phenyl}(hydroxy)acetic acid
• Synonyms: [2'-(3,5-dimethyl-1H-pyrazol-1-yl)-4'-methylbiphenyl-4-yl](hydroxy)acetic acid

CALCULATED PROPERTIES

JChem

• Polarizability: 38.45667 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 3.919566
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8189725
• LogD (pH = 7.4): 0.23516831
• Log P: 3.1198864
• Molar Refractivity: 96.9841 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 2
• Log P: 4.16
• LOG S: -4.81