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

• ChemBase ID: 411524
• Molecular Formular: C16H18FN3O3
• Molecular Mass: 319.3308232
• Monoisotopic Mass: 319.13321967
• SMILES: c1(C(=O)N[C@H](C(=O)O)C(C)(C)C)c(n[nH]c1)c1cc(F)ccc1
• Canonical SMILES: OC(=O)[C@H](C(C)(C)C)NC(=O)c1c[nH]nc1c1cccc(c1)F
• InChI: InChI=1S/C16H18FN3O3/c1-16(2,3)13(15(22)23)19-14(21)11-8-18-20-12(11)9-5-4-6-10(17)7-9/h4-8,13H,1-3H3,(H,18,20)(H,19,21)(H,22,23)/t13-/m1/s1
• InChIKey: KMFQMMCHAVGQRA-CYBMUJFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]formamido}-3,3-dimethylbutanoic acid
• IUPAC Traditional name: (2S)-2-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]formamido}-3,3-dimethylbutanoic acid
• Synonyms: N-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]carbonyl}-3-methyl-L-valine

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7451644
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.082865
• LogD (pH = 7.4): -0.4499126
• Log P: 2.8397675
• Molar Refractivity: 82.6733 cm^3
• Polarizability: 32.18078 Å^3
• Polar Surface Area: 95.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.03
• LOG S: -3.26
• Polar Surface Area: 95.08 Å^2
• Rotatable Bonds: 5