3-[1-(4-acetamido-3-methoxyphenyl)-3,5-dimethyl-1H-pyrazol-4-yl]propanoic acid

• ChemBase ID: 436890
• Molecular Formular: C17H21N3O4
• Molecular Mass: 331.36634
• Monoisotopic Mass: 331.15320617
• SMILES: n1(nc(c(c1C)CCC(=O)O)C)c1cc(c(NC(=O)C)cc1)OC
• Canonical SMILES: COc1cc(ccc1NC(=O)C)n1nc(c(c1C)CCC(=O)O)C
• InChI: InChI=1S/C17H21N3O4/c1-10-14(6-8-17(22)23)11(2)20(19-10)13-5-7-15(18-12(3)21)16(9-13)24-4/h5,7,9H,6,8H2,1-4H3,(H,18,21)(H,22,23)
• InChIKey: NYPZURNTKKIMET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(4-acetamido-3-methoxyphenyl)-3,5-dimethyl-1H-pyrazol-4-yl]propanoic acid
• IUPAC Traditional name: 3-[1-(4-acetamido-3-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]propanoic acid
• Synonyms: 3-{1-[4-(acetylamino)-3-methoxyphenyl]-3,5-dimethyl-1H-pyrazol-4-yl}propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0185676
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.006904791
• LogD (pH = 7.4): -1.6345285
• Log P: 1.2486117
• Molar Refractivity: 91.3957 cm^3
• Polarizability: 34.38601 Å^3
• Polar Surface Area: 93.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.12
• LOG S: -2.57
• Polar Surface Area: 93.45 Å^2
• Rotatable Bonds: 6