1-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethan-1-one

• ChemBase ID: 528490
• Molecular Formular: C12H18N4OS
• Molecular Mass: 266.36252
• Monoisotopic Mass: 266.12013222
• SMILES: n1c([nH]nc1CC)SCC(=O)N1[C@@H]2C[C@@H](C1)CC2
• Canonical SMILES: CCc1n[nH]c(n1)SCC(=O)N1C[C@@H]2C[C@@H]1CC2
• InChI: InChI=1S/C12H18N4OS/c1-2-10-13-12(15-14-10)18-7-11(17)16-6-8-3-4-9(16)5-8/h8-9H,2-7H2,1H3,(H,13,14,15)/t8-,9-/m0/s1
• InChIKey: KDABOZSBWAUSJJ-IUCAKERBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethan-1-one
• IUPAC Traditional name: 1-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-[(5-ethyl-2H-1,2,4-triazol-3-yl)sulfanyl]ethanone
• Synonyms: (1S*,4S*)-2-{[(3-ethyl-1H-1,2,4-triazol-5-yl)thio]acetyl}-2-azabicyclo[2.2.1]heptane

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.246328
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7714326
• LogD (pH = 7.4): 1.7160972
• Log P: 1.7721995
• Molar Refractivity: 72.803 cm^3
• Polarizability: 27.44208 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: 1.33
• LOG S: -2.28
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4