(2S)-2-hydroxy-4-[(3-propyl-1H-pyrazol-5-yl)formamido]butanoic acid

• ChemBase ID: 535665
• Molecular Formular: C11H17N3O4
• Molecular Mass: 255.27038
• Monoisotopic Mass: 255.12190604
• SMILES: c1([nH]nc(c1)CCC)C(=O)NCC[C@@H](C(=O)O)O
• Canonical SMILES: CCCc1cc([nH]n1)C(=O)NCC[C@@H](C(=O)O)O
• InChI: InChI=1S/C11H17N3O4/c1-2-3-7-6-8(14-13-7)10(16)12-5-4-9(15)11(17)18/h6,9,15H,2-5H2,1H3,(H,12,16)(H,13,14)(H,17,18)/t9-/m0/s1
• InChIKey: JITOZVFWAHRELV-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1781297
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -2.7427025
• LogD (pH = 7.4): -3.8518994
• Log P: -0.6899694
• Molar Refractivity: 64.405 cm^3
• Polarizability: 24.070923 Å^3
• Polar Surface Area: 115.31 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 4
• Log P: -0.44
• LOG S: -2.0
• Polar Surface Area: 115.31 Å^2
• Rotatable Bonds: 7