(2S)-2-hydroxy-4-{[1-(propan-2-yl)-1H-pyrazol-4-yl]formamido}butanoic acid

• ChemBase ID: 390524
• Molecular Formular: C11H17N3O4
• Molecular Mass: 255.27038
• Monoisotopic Mass: 255.12190604
• SMILES: c1(cn(nc1)C(C)C)C(=O)NCC[C@@H](C(=O)O)O
• Canonical SMILES: OC(=O)[C@H](CCNC(=O)c1cnn(c1)C(C)C)O
• InChI: InChI=1S/C11H17N3O4/c1-7(2)14-6-8(5-13-14)10(16)12-4-3-9(15)11(17)18/h5-7,9,15H,3-4H2,1-2H3,(H,12,16)(H,17,18)/t9-/m0/s1
• InChIKey: DHZYEHRSNWWVGA-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-hydroxy-4-{[1-(propan-2-yl)-1H-pyrazol-4-yl]formamido}butanoic acid
• IUPAC Traditional name: (2S)-2-hydroxy-4-[(1-isopropylpyrazol-4-yl)formamido]butanoic acid
• Synonyms: (2S)-2-hydroxy-4-{[(1-isopropyl-1H-pyrazol-4-yl)carbonyl]amino}butanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1052074
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.062805
• LogD (pH = 7.4): -4.1529617
• Log P: -0.6913975
• Molar Refractivity: 75.0915 cm^3
• Polarizability: 24.069025 Å^3
• Polar Surface Area: 104.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.28
• LOG S: -2.13
• Polar Surface Area: 104.45 Å^2
• Rotatable Bonds: 6