4,4,4-trifluoro-3-[(3-propyl-1H-pyrazol-5-yl)formamido]butanoic acid

• ChemBase ID: 820225
• Molecular Formular: C11H14F3N3O3
• Molecular Mass: 293.2423696
• Monoisotopic Mass: 293.09872598
• SMILES: c1([nH]nc(c1)CCC)C(=O)NC(C(F)(F)F)CC(=O)O
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)NC(C(F)(F)F)CC(=O)O
• InChI: InChI=1S/C11H14F3N3O3/c1-2-3-6-4-7(17-16-6)10(20)15-8(5-9(18)19)11(12,13)14/h4,8H,2-3,5H2,1H3,(H,15,20)(H,16,17)(H,18,19)
• InChIKey: DNDULTUFLBPEDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,4-trifluoro-3-[(3-propyl-1H-pyrazol-5-yl)formamido]butanoic acid
• IUPAC Traditional name: 4,4,4-trifluoro-3-[(5-propyl-2H-pyrazol-3-yl)formamido]butanoic acid
• Synonyms: 4,4,4-trifluoro-3-{[(3-propyl-1H-pyrazol-5-yl)carbonyl]amino}butanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7758489
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.45837483
• LogD (pH = 7.4): -2.0018647
• Log P: 1.1680961
• Molar Refractivity: 63.3217 cm^3
• Polarizability: 23.00585 Å^3
• Polar Surface Area: 95.08 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.42
• LOG S: -3.41
• Polar Surface Area: 95.08 Å^2
• Rotatable Bonds: 6