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

• ChemBase ID: 653971
• Molecular Formular: C15H21N3O
• Molecular Mass: 259.34674
• Monoisotopic Mass: 259.16846231
• SMILES: N1(C(=O)C(n2nccc2)CC)C[C@H]2[C@@H](C1)CC=CC2
• Canonical SMILES: CCC(C(=O)N1C[C@@H]2[C@H](C1)CC=CC2)n1cccn1
• InChI: InChI=1S/C15H21N3O/c1-2-14(18-9-5-8-16-18)15(19)17-10-12-6-3-4-7-13(12)11-17/h3-5,8-9,12-14H,2,6-7,10-11H2,1H3/t12-,13+,14?
• InChIKey: FDVPPSYBGCCLRP-PBWFPOADSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8099138
• LogD (pH = 7.4): 1.8100169
• Log P: 1.8100182
• Molar Refractivity: 86.6801 cm^3
• Polarizability: 28.742193 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.4
• LOG S: -3.14
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 3