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

• ChemBase ID: 865782
• Molecular Formular: C16H20N4O
• Molecular Mass: 284.3562
• Monoisotopic Mass: 284.16371128
• SMILES: c1(nc(n[nH]1)CCc1ccccc1)[C@H]1N(C(=O)C)CCC1
• Canonical SMILES: CC(=O)N1CCC[C@H]1c1[nH]nc(n1)CCc1ccccc1
• InChI: InChI=1S/C16H20N4O/c1-12(21)20-11-5-8-14(20)16-17-15(18-19-16)10-9-13-6-3-2-4-7-13/h2-4,6-7,14H,5,8-11H2,1H3,(H,17,18,19)/t14-/m0/s1
• InChIKey: UUUNPZVOXNZLFG-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.161071
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.336194
• LogD (pH = 7.4): 2.2698376
• Log P: 2.3371546
• Molar Refractivity: 82.294 cm^3
• Polarizability: 30.902292 Å^3
• Polar Surface Area: 61.88 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: 0.77
• LOG S: -1.93
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4