(2S)-1-{1-[(2-chlorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}pyrrolidine-2-carboxamide

• ChemBase ID: 470432
• Molecular Formular: C15H16ClN5O2
• Molecular Mass: 333.77284
• Monoisotopic Mass: 333.09925246
• SMILES: c1(C(=O)N2[C@H](C(=O)N)CCC2)nnn(c1)Cc1c(Cl)cccc1
• Canonical SMILES: NC(=O)[C@@H]1CCCN1C(=O)c1nnn(c1)Cc1ccccc1Cl
• InChI: InChI=1S/C15H16ClN5O2/c16-11-5-2-1-4-10(11)8-20-9-12(18-19-20)15(23)21-7-3-6-13(21)14(17)22/h1-2,4-5,9,13H,3,6-8H2,(H2,17,22)/t13-/m0/s1
• InChIKey: DEJYSIAPGSXRKC-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-{1-[(2-chlorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S)-1-{1-[(2-chlorophenyl)methyl]-1,2,3-triazole-4-carbonyl}pyrrolidine-2-carboxamide
• Synonyms: 1-{[1-(2-chlorobenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.855053
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3213849
• LogD (pH = 7.4): 1.321385
• Log P: 1.321385
• Molar Refractivity: 96.4287 cm^3
• Polarizability: 32.11639 Å^3
• Polar Surface Area: 94.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.61
• LOG S: -2.52
• Polar Surface Area: 94.11 Å^2
• Rotatable Bonds: 4