2-{[1-methyl-3-(propan-2-yl)-1H-pyrazol-5-yl]formamido}-2-[2-(trifluoromethyl)phenyl]acetic acid

• ChemBase ID: 864568
• Molecular Formular: C17H18F3N3O3
• Molecular Mass: 369.3383296
• Monoisotopic Mass: 369.13002611
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)NC(c1c(C(F)(F)F)cccc1)C(=O)O
• Canonical SMILES: OC(=O)C(c1ccccc1C(F)(F)F)NC(=O)c1cc(nn1C)C(C)C
• InChI: InChI=1S/C17H18F3N3O3/c1-9(2)12-8-13(23(3)22-12)15(24)21-14(16(25)26)10-6-4-5-7-11(10)17(18,19)20/h4-9,14H,1-3H3,(H,21,24)(H,25,26)
• InChIKey: HKSIJJRKNQFMSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[1-methyl-3-(propan-2-yl)-1H-pyrazol-5-yl]formamido}-2-[2-(trifluoromethyl)phenyl]acetic acid
• IUPAC Traditional name: [(5-isopropyl-2-methylpyrazol-3-yl)formamido][2-(trifluoromethyl)phenyl]acetic acid
• Synonyms: {[(3-isopropyl-1-methyl-1H-pyrazol-5-yl)carbonyl]amino}[2-(trifluoromethyl)phenyl]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7059937
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2626908
• LogD (pH = 7.4): -0.24330154
• Log P: 2.958574
• Molar Refractivity: 99.0231 cm^3
• Polarizability: 32.231113 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: 2.27
• LOG S: -3.83
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 6