(2S,4S)-4-amino-1-[3-(4-methylphenyl)-1-phenyl-1H-pyrazole-4-carbonyl]pyrrolidine-2-carboxylic acid

• ChemBase ID: 428323
• Molecular Formular: C22H22N4O3
• Molecular Mass: 390.43508
• Monoisotopic Mass: 390.16919058
• SMILES: c1(C(=O)N2[C@H](C(=O)O)C[C@@H](C2)N)c(nn(c1)c1ccccc1)c1ccc(cc1)C
• Canonical SMILES: N[C@@H]1CN([C@@H](C1)C(=O)O)C(=O)c1cn(nc1c1ccc(cc1)C)c1ccccc1
• InChI: InChI=1S/C22H22N4O3/c1-14-7-9-15(10-8-14)20-18(13-26(24-20)17-5-3-2-4-6-17)21(27)25-12-16(23)11-19(25)22(28)29/h2-10,13,16,19H,11-12,23H2,1H3,(H,28,29)/t16-,19-/m0/s1
• InChIKey: LKWLMILDYALCGH-LPHOPBHVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4303458
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.47910866
• LogD (pH = 7.4): 0.47788918
• Log P: 0.48107943
• Molar Refractivity: 109.4432 cm^3
• Polarizability: 43.47397 Å^3
• Polar Surface Area: 101.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.41
• LOG S: -3.25
• Polar Surface Area: 101.45 Å^2
• Rotatable Bonds: 4