(2S)-4-{[3-(4-fluorophenyl)-1H-pyrazol-5-yl]formamido}-2-hydroxybutanoic acid

• ChemBase ID: 684965
• Molecular Formular: C14H14FN3O4
• Molecular Mass: 307.2770632
• Monoisotopic Mass: 307.09683416
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)F)C(=O)NCC[C@@H](C(=O)O)O
• Canonical SMILES: O[C@H](C(=O)O)CCNC(=O)c1[nH]nc(c1)c1ccc(cc1)F
• InChI: InChI=1S/C14H14FN3O4/c15-9-3-1-8(2-4-9)10-7-11(18-17-10)13(20)16-6-5-12(19)14(21)22/h1-4,7,12,19H,5-6H2,(H,16,20)(H,17,18)(H,21,22)/t12-/m0/s1
• InChIKey: XJHFDLLIOKRJMA-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-{[3-(4-fluorophenyl)-1H-pyrazol-5-yl]formamido}-2-hydroxybutanoic acid
• IUPAC Traditional name: (2S)-4-{[5-(4-fluorophenyl)-2H-pyrazol-3-yl]formamido}-2-hydroxybutanoic acid
• Synonyms: (2S)-4-({[3-(4-fluorophenyl)-1H-pyrazol-5-yl]carbonyl}amino)-2-hydroxybutanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.53476
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -1.4533331
• LogD (pH = 7.4): -2.8620622
• Log P: 0.50732225
• Molar Refractivity: 75.5662 cm^3
• Polarizability: 29.187033 Å^3
• Polar Surface Area: 115.31 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 4
• Log P: -0.12
• LOG S: -2.65
• Polar Surface Area: 115.31 Å^2
• Rotatable Bonds: 6