2-(3-chloro-4-fluorophenyl)-2-[(1-methyl-3-propyl-1H-pyrazol-5-yl)formamido]acetic acid

• ChemBase ID: 516694
• Molecular Formular: C16H17ClFN3O3
• Molecular Mass: 353.7758832
• Monoisotopic Mass: 353.09424732
• SMILES: c1(n(nc(c1)CCC)C)C(=O)NC(c1cc(c(cc1)F)Cl)C(=O)O
• Canonical SMILES: CCCc1nn(c(c1)C(=O)NC(c1ccc(c(c1)Cl)F)C(=O)O)C
• InChI: InChI=1S/C16H17ClFN3O3/c1-3-4-10-8-13(21(2)20-10)15(22)19-14(16(23)24)9-5-6-12(18)11(17)7-9/h5-8,14H,3-4H2,1-2H3,(H,19,22)(H,23,24)
• InChIKey: YDGFATHECUQFPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-chloro-4-fluorophenyl)-2-[(1-methyl-3-propyl-1H-pyrazol-5-yl)formamido]acetic acid
• IUPAC Traditional name: (3-chloro-4-fluorophenyl)[(2-methyl-5-propylpyrazol-3-yl)formamido]acetic acid
• Synonyms: (3-chloro-4-fluorophenyl){[(1-methyl-3-propyl-1H-pyrazol-5-yl)carbonyl]amino}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2612023
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.59040284
• LogD (pH = 7.4): -0.6056572
• Log P: 2.6019902
• Molar Refractivity: 98.0971 cm^3
• Polarizability: 32.702957 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.64
• LOG S: -4.03
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 6