1-[(2S)-2-(3-benzyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]ethan-1-one

• ChemBase ID: 756413
• Molecular Formular: C15H18N4O
• Molecular Mass: 270.32962
• Monoisotopic Mass: 270.14806122
• SMILES: c1(nc(n[nH]1)Cc1ccccc1)[C@H]1N(C(=O)C)CCC1
• Canonical SMILES: CC(=O)N1CCC[C@H]1c1[nH]nc(n1)Cc1ccccc1
• InChI: InChI=1S/C15H18N4O/c1-11(20)19-9-5-8-13(19)15-16-14(17-18-15)10-12-6-3-2-4-7-12/h2-4,6-7,13H,5,8-10H2,1H3,(H,16,17,18)/t13-/m0/s1
• InChIKey: ULXPIQHZNRUWGN-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2S)-2-(3-benzyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]ethan-1-one
• IUPAC Traditional name: 1-[(2S)-2-(5-benzyl-2H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethanone
• Synonyms: 5-[(2S)-1-acetylpyrrolidin-2-yl]-3-benzyl-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.896308
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9167155
• LogD (pH = 7.4): 1.9036698
• Log P: 1.9169154
• Molar Refractivity: 77.693 cm^3
• Polarizability: 29.135855 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.39
• LOG S: -1.51
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3