1-[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethan-1-one

• ChemBase ID: 679583
• Molecular Formular: C15H21N3O
• Molecular Mass: 259.34674
• Monoisotopic Mass: 259.16846231
• SMILES: c1(CC(=O)N2C[C@H]3[C@@H](C2)CC=CC3)c([nH]nc1C)C
• Canonical SMILES: O=C(N1C[C@@H]2[C@H](C1)CC=CC2)Cc1c(C)n[nH]c1C
• InChI: InChI=1S/C15H21N3O/c1-10-14(11(2)17-16-10)7-15(19)18-8-12-5-3-4-6-13(12)9-18/h3-4,12-13H,5-9H2,1-2H3,(H,16,17)/t12-,13+
• InChIKey: SVGKOHPQQIKOII-BETUJISGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethan-1-one
• IUPAC Traditional name: 1-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone
• Synonyms: (3aR*,7aS*)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.111213
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0826734
• LogD (pH = 7.4): 1.0857131
• Log P: 1.085752
• Molar Refractivity: 77.4104 cm^3
• Polarizability: 28.581903 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.17
• LOG S: -2.94
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 2