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

• ChemBase ID: 631713
• Molecular Formular: C19H27N3O2
• Molecular Mass: 329.43658
• Monoisotopic Mass: 329.21032712
• SMILES: n1(nc(c(c1C)C(=O)C)C)C(CC(=O)N1C[C@H]2[C@@H](C1)CC=CC2)C
• Canonical SMILES: O=C(N1C[C@@H]2[C@H](C1)CC=CC2)CC(n1nc(c(c1C)C(=O)C)C)C
• InChI: InChI=1S/C19H27N3O2/c1-12(22-14(3)19(15(4)23)13(2)20-22)9-18(24)21-10-16-7-5-6-8-17(16)11-21/h5-6,12,16-17H,7-11H2,1-4H3/t12?,16-,17+
• InChIKey: ITGBUNQXPCOBNG-MYFMFCSTSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 15.32417
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2603093
• LogD (pH = 7.4): 1.260891
• Log P: 1.2608984
• Molar Refractivity: 106.9244 cm^3
• Polarizability: 36.01316 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 0
• Log P: 2.83
• LOG S: -4.02