(2S)-2-{1-[(4-ethylphenyl)methyl]-1H-1,2,4-triazol-5-yl}pyrrolidine-1-carboxamide

• ChemBase ID: 732002
• Molecular Formular: C16H21N5O
• Molecular Mass: 299.37084
• Monoisotopic Mass: 299.17461032
• SMILES: c1(n(ncn1)Cc1ccc(cc1)CC)[C@H]1N(C(=O)N)CCC1
• Canonical SMILES: CCc1ccc(cc1)Cn1ncnc1[C@@H]1CCCN1C(=O)N
• InChI: InChI=1S/C16H21N5O/c1-2-12-5-7-13(8-6-12)10-21-15(18-11-19-21)14-4-3-9-20(14)16(17)22/h5-8,11,14H,2-4,9-10H2,1H3,(H2,17,22)/t14-/m0/s1
• InChIKey: YRVJCEQYFASBPX-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{1-[(4-ethylphenyl)methyl]-1H-1,2,4-triazol-5-yl}pyrrolidine-1-carboxamide
• IUPAC Traditional name: (2S)-2-{2-[(4-ethylphenyl)methyl]-1,2,4-triazol-3-yl}pyrrolidine-1-carboxamide
• Synonyms: (2S)-2-[1-(4-ethylbenzyl)-1H-1,2,4-triazol-5-yl]pyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.417794
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9226807
• LogD (pH = 7.4): 1.9227147
• Log P: 1.9227152
• Molar Refractivity: 96.4942 cm^3
• Polarizability: 32.04018 Å^3
• Polar Surface Area: 77.04 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: 0.49
• LOG S: -1.8
• Polar Surface Area: 77.04 Å^2
• Rotatable Bonds: 4