(2S)-1-acetyl-N-{1-[(3-chlorophenyl)methyl]-1H-pyrazol-5-yl}pyrrolidine-2-carboxamide

• ChemBase ID: 488649
• Molecular Formular: C17H19ClN4O2
• Molecular Mass: 346.81136
• Monoisotopic Mass: 346.11965355
• SMILES: c1(n(ncc1)Cc1cc(Cl)ccc1)NC(=O)[C@H]1N(C(=O)C)CCC1
• Canonical SMILES: O=C([C@@H]1CCCN1C(=O)C)Nc1ccnn1Cc1cccc(c1)Cl
• InChI: InChI=1S/C17H19ClN4O2/c1-12(23)21-9-3-6-15(21)17(24)20-16-7-8-19-22(16)11-13-4-2-5-14(18)10-13/h2,4-5,7-8,10,15H,3,6,9,11H2,1H3,(H,20,24)/t15-/m0/s1
• InChIKey: UXMYAFFMIAQXEL-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-acetyl-N-{1-[(3-chlorophenyl)methyl]-1H-pyrazol-5-yl}pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S)-1-acetyl-N-{2-[(3-chlorophenyl)methyl]pyrazol-3-yl}pyrrolidine-2-carboxamide
• Synonyms: (2S)-1-acetyl-N-[1-(3-chlorobenzyl)-1H-pyrazol-5-yl]pyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.059489
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7927015
• LogD (pH = 7.4): 1.7927698
• Log P: 1.7927716
• Molar Refractivity: 103.4816 cm^3
• Polarizability: 34.967613 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.9
• LOG S: -3.35
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 4