2-{3,5-dimethyl-4-[2-(1,1,2,2-tetrafluoroethoxy)benzamido]-1H-pyrazol-1-yl}acetic acid

• ChemBase ID: 404916
• Molecular Formular: C16H15F4N3O4
• Molecular Mass: 389.3016128
• Monoisotopic Mass: 389.09986886
• SMILES: n1(nc(c(c1C)NC(=O)c1c(OC(C(F)F)(F)F)cccc1)C)CC(=O)O
• Canonical SMILES: OC(=O)Cn1nc(c(c1C)NC(=O)c1ccccc1OC(C(F)F)(F)F)C
• InChI: InChI=1S/C16H15F4N3O4/c1-8-13(9(2)23(22-8)7-12(24)25)21-14(26)10-5-3-4-6-11(10)27-16(19,20)15(17)18/h3-6,15H,7H2,1-2H3,(H,21,26)(H,24,25)
• InChIKey: MCRYSAFHTIQZEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.268535
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.11133336
• LogD (pH = 7.4): -0.99890864
• Log P: 2.0532756
• Molar Refractivity: 97.9094 cm^3
• Polarizability: 31.258308 Å^3
• Polar Surface Area: 93.45 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.9
• LOG S: -3.66
• Polar Surface Area: 93.45 Å^2
• Rotatable Bonds: 6