(3aR,7aS)-N-(1-cyclohexyl-1H-pyrazol-5-yl)-2,3,3a,4,7,7a-hexahydro-1H-isoindole-2-carboxamide

• ChemBase ID: 739677
• Molecular Formular: C18H26N4O
• Molecular Mass: 314.42524
• Monoisotopic Mass: 314.21066147
• SMILES: c1(NC(=O)N2C[C@H]3[C@@H](C2)CC=CC3)n(ncc1)C1CCCCC1
• Canonical SMILES: O=C(N1C[C@@H]2[C@H](C1)CC=CC2)Nc1ccnn1C1CCCCC1
• InChI: InChI=1S/C18H26N4O/c23-18(21-12-14-6-4-5-7-15(14)13-21)20-17-10-11-19-22(17)16-8-2-1-3-9-16/h4-5,10-11,14-16H,1-3,6-9,12-13H2,(H,20,23)/t14-,15+
• InChIKey: QBKHFMJCEPYJAR-GASCZTMLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,7aS)-N-(1-cyclohexyl-1H-pyrazol-5-yl)-2,3,3a,4,7,7a-hexahydro-1H-isoindole-2-carboxamide
• IUPAC Traditional name: (3aR,7aS)-N-(2-cyclohexylpyrazol-3-yl)-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide
• Synonyms: (3aR*,7aS*)-N-(1-cyclohexyl-1H-pyrazol-5-yl)-1,3,3a,4,7,7a-hexahydro-2H-isoindole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.214381
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8403552
• LogD (pH = 7.4): 2.840416
• Log P: 2.8404174
• Molar Refractivity: 103.5626 cm^3
• Polarizability: 34.58646 Å^3
• Polar Surface Area: 50.16 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: 3.3
• LOG S: -4.31
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 2