1-[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]-2-(1H-1,2,4-triazol-1-yl)ethan-1-one

• ChemBase ID: 712145
• Molecular Formular: C12H16N4O
• Molecular Mass: 232.28164
• Monoisotopic Mass: 232.13241115
• SMILES: N1(C(=O)Cn2ncnc2)C[C@@H]2[C@H](C1)CC=CC2
• Canonical SMILES: O=C(N1C[C@@H]2[C@H](C1)CC=CC2)Cn1ncnc1
• InChI: InChI=1S/C12H16N4O/c17-12(7-16-9-13-8-14-16)15-5-10-3-1-2-4-11(10)6-15/h1-2,8-11H,3-7H2/t10-,11+
• InChIKey: RTVGEFYIZPUOIT-PHIMTYICSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]-2-(1H-1,2,4-triazol-1-yl)ethan-1-one
• IUPAC Traditional name: 1-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2-(1,2,4-triazol-1-yl)ethanone
• Synonyms: (3aR*,7aS*)-2-(1H-1,2,4-triazol-1-ylacetyl)-2,3,3a,4,7,7a-hexahydro-1H-isoindole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.032007318
• LogD (pH = 7.4): 0.03220937
• Log P: 0.03221195
• Molar Refractivity: 76.8363 cm^3
• Polarizability: 24.19704 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.5
• LOG S: -1.32
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 2