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

• ChemBase ID: 854777
• Molecular Formular: C16H20N4O2
• Molecular Mass: 300.3556
• Monoisotopic Mass: 300.1586259
• SMILES: c1(cn(nc1C)c1ccccc1)CN1[C@H](C(=O)O)C[C@@H](C1)N
• Canonical SMILES: N[C@@H]1CN([C@@H](C1)C(=O)O)Cc1cn(nc1C)c1ccccc1
• InChI: InChI=1S/C16H20N4O2/c1-11-12(8-19-10-13(17)7-15(19)16(21)22)9-20(18-11)14-5-3-2-4-6-14/h2-6,9,13,15H,7-8,10,17H2,1H3,(H,21,22)/t13-,15-/m0/s1
• InChIKey: HGYCHCSRHQGWSQ-ZFWWWQNUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polarizability: 33.045647 Å^3
• Polar Surface Area: 84.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 0.9325636
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.5232053
• LogD (pH = 7.4): -1.417327
• Log P: -1.371078
• Molar Refractivity: 83.9002 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 84.38 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 2
• Log P: 0.84
• LOG S: -4.18