3-{1-[4-(1-acetamidoethyl)phenyl]-3,5-dimethyl-1H-pyrazol-4-yl}propanoic acid

• ChemBase ID: 367278
• Molecular Formular: C18H23N3O3
• Molecular Mass: 329.39352
• Monoisotopic Mass: 329.17394161
• SMILES: n1(nc(c(c1C)CCC(=O)O)C)c1ccc(C(NC(=O)C)C)cc1
• Canonical SMILES: OC(=O)CCc1c(C)nn(c1C)c1ccc(cc1)C(NC(=O)C)C
• InChI: InChI=1S/C18H23N3O3/c1-11(19-14(4)22)15-5-7-16(8-6-15)21-13(3)17(12(2)20-21)9-10-18(23)24/h5-8,11H,9-10H2,1-4H3,(H,19,22)(H,23,24)
• InChIKey: YQAFLJOLKSMDEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): 0.66671735
• LogD (pH = 7.4): -1.0817785
• Log P: 1.6357323
• Molar Refractivity: 92.4055 cm^3
• Polarizability: 35.53515 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 4.3943396
• H Acceptors: 4
• H Donor: 2

供应商提供(Chembridge)

• Log P: 1.53
• LOG S: -2.91
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 2