(3aR,7aS)-2-(1-benzyl-1H-pyrazole-4-carbonyl)-2,3,3a,4,7,7a-hexahydro-1H-isoindole

• ChemBase ID: 626503
• Molecular Formular: C19H21N3O
• Molecular Mass: 307.38954
• Monoisotopic Mass: 307.16846231
• SMILES: c1(C(=O)N2C[C@H]3[C@@H](C2)CC=CC3)cn(nc1)Cc1ccccc1
• Canonical SMILES: O=C(c1cnn(c1)Cc1ccccc1)N1C[C@@H]2[C@H](C1)CC=CC2
• InChI: InChI=1S/C19H21N3O/c23-19(21-12-16-8-4-5-9-17(16)13-21)18-10-20-22(14-18)11-15-6-2-1-3-7-15/h1-7,10,14,16-17H,8-9,11-13H2/t16-,17+
• InChIKey: DPUWHSRCJZLDHF-CALCHBBNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,7aS)-2-(1-benzyl-1H-pyrazole-4-carbonyl)-2,3,3a,4,7,7a-hexahydro-1H-isoindole
• IUPAC Traditional name: (3aR,7aS)-2-(1-benzylpyrazole-4-carbonyl)-1,3,3a,4,7,7a-hexahydroisoindole
• Synonyms: (3aR*,7aS*)-2-[(1-benzyl-1H-pyrazol-4-yl)carbonyl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6227927
• LogD (pH = 7.4): 2.6228042
• Log P: 2.6228044
• Molar Refractivity: 103.4464 cm^3
• Polarizability: 34.362164 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: 2.12
• LOG S: -3.25
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 3