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

• ChemBase ID: 619496
• Molecular Formular: C17H18FN3O4
• Molecular Mass: 347.3409232
• Monoisotopic Mass: 347.12813429
• SMILES: c1(C(C(=O)O)NC(=O)CCC(=O)c2ccc(cc2)F)c([nH]nc1C)C
• Canonical SMILES: O=C(NC(c1c(C)n[nH]c1C)C(=O)O)CCC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C17H18FN3O4/c1-9-15(10(2)21-20-9)16(17(24)25)19-14(23)8-7-13(22)11-3-5-12(18)6-4-11/h3-6,16H,7-8H2,1-2H3,(H,19,23)(H,20,21)(H,24,25)
• InChIKey: FJERIVBPJAQQNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[4-(4-fluorophenyl)-4-oxobutanamido]acetic acid
• IUPAC Traditional name: (3,5-dimethyl-1H-pyrazol-4-yl)[4-(4-fluorophenyl)-4-oxobutanamido]acetic acid
• Synonyms: (3,5-dimethyl-1H-pyrazol-4-yl){[4-(4-fluorophenyl)-4-oxobutanoyl]amino}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.87798
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.3238946
• LogD (pH = 7.4): -2.4823618
• Log P: 0.29590198
• Molar Refractivity: 88.1605 cm^3
• Polarizability: 32.87669 Å^3
• Polar Surface Area: 112.15 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.24
• LOG S: -2.79
• Polar Surface Area: 112.15 Å^2
• Rotatable Bonds: 7