3-(4-fluorophenyl)-2-{[1-(propan-2-yl)-1H-pyrazol-4-yl]formamido}propanoic acid

• ChemBase ID: 636670
• Molecular Formular: C16H18FN3O3
• Molecular Mass: 319.3308232
• Monoisotopic Mass: 319.13321967
• SMILES: c1(cn(nc1)C(C)C)C(=O)NC(C(=O)O)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CC(C(=O)O)NC(=O)c1cnn(c1)C(C)C
• InChI: InChI=1S/C16H18FN3O3/c1-10(2)20-9-12(8-18-20)15(21)19-14(16(22)23)7-11-3-5-13(17)6-4-11/h3-6,8-10,14H,7H2,1-2H3,(H,19,21)(H,22,23)
• InChIKey: OJDWFSSIPLXRMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-fluorophenyl)-2-{[1-(propan-2-yl)-1H-pyrazol-4-yl]formamido}propanoic acid
• IUPAC Traditional name: 3-(4-fluorophenyl)-2-[(1-isopropylpyrazol-4-yl)formamido]propanoic acid
• Synonyms: 4-fluoro-N-[(1-isopropyl-1H-pyrazol-4-yl)carbonyl]phenylalanine

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.585213
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.18339299
• LogD (pH = 7.4): -1.2541097
• Log P: 2.0945811
• Molar Refractivity: 93.5178 cm^3
• Polarizability: 30.811281 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: 1.64
• LOG S: -2.93
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 6