2-[4-(3-acetamidophenyl)-3,5-dimethyl-1H-pyrazol-1-yl]acetic acid

• ChemBase ID: 488924
• Molecular Formular: C15H17N3O3
• Molecular Mass: 287.31378
• Monoisotopic Mass: 287.12699142
• SMILES: n1(nc(c(c1C)c1cc(NC(=O)C)ccc1)C)CC(=O)O
• Canonical SMILES: CC(=O)Nc1cccc(c1)c1c(C)nn(c1C)CC(=O)O
• InChI: InChI=1S/C15H17N3O3/c1-9-15(10(2)18(17-9)8-14(20)21)12-5-4-6-13(7-12)16-11(3)19/h4-7H,8H2,1-3H3,(H,16,19)(H,20,21)
• InChIKey: CLOQHOHWROOKCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(3-acetamidophenyl)-3,5-dimethyl-1H-pyrazol-1-yl]acetic acid
• IUPAC Traditional name: [4-(3-acetamidophenyl)-3,5-dimethylpyrazol-1-yl]acetic acid
• Synonyms: {4-[3-(acetylamino)phenyl]-3,5-dimethyl-1H-pyrazol-1-yl}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1131196
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.3650985
• LogD (pH = 7.4): -2.0324266
• Log P: 0.7690912
• Molar Refractivity: 90.7864 cm^3
• Polarizability: 30.680489 Å^3
• Polar Surface Area: 84.22 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: 1.55
• LOG S: -2.62
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 4