(2S,4S)-4-amino-1-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}pyrrolidine-2-carboxylic acid

• ChemBase ID: 634304
• Molecular Formular: C15H17ClN4O2
• Molecular Mass: 320.77408
• Monoisotopic Mass: 320.10400348
• SMILES: N1([C@H](C(=O)O)C[C@@H](C1)N)Cc1c(n[nH]c1)c1ccc(cc1)Cl
• Canonical SMILES: N[C@@H]1CN([C@@H](C1)C(=O)O)Cc1c[nH]nc1c1ccc(cc1)Cl
• InChI: InChI=1S/C15H17ClN4O2/c16-11-3-1-9(2-4-11)14-10(6-18-19-14)7-20-8-12(17)5-13(20)15(21)22/h1-4,6,12-13H,5,7-8,17H2,(H,18,19)(H,21,22)/t12-,13-/m0/s1
• InChIKey: KJGMQBQMPNOSNU-STQMWFEESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-1-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S,4S)-4-amino-1-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}pyrrolidine-2-carboxylic acid
• Synonyms: (4S)-4-amino-1-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}-L-proline

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.0075445
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.0947318
• LogD (pH = 7.4): -0.7944009
• Log P: -0.7109485
• Molar Refractivity: 84.2034 cm^3
• Polarizability: 33.83161 Å^3
• Polar Surface Area: 95.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.06
• LOG S: -4.51
• Polar Surface Area: 95.24 Å^2
• Rotatable Bonds: 4