(3aR,7aS)-2-[1-(2-ethoxyethyl)-3-methyl-1H-pyrazole-5-carbonyl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole

• ChemBase ID: 471797
• Molecular Formular: C17H25N3O2
• Molecular Mass: 303.3993
• Monoisotopic Mass: 303.19467706
• SMILES: c1(n(nc(c1)C)CCOCC)C(=O)N1C[C@H]2[C@@H](C1)CC=CC2
• Canonical SMILES: CCOCCn1nc(cc1C(=O)N1C[C@@H]2[C@H](C1)CC=CC2)C
• InChI: InChI=1S/C17H25N3O2/c1-3-22-9-8-20-16(10-13(2)18-20)17(21)19-11-14-6-4-5-7-15(14)12-19/h4-5,10,14-15H,3,6-9,11-12H2,1-2H3/t14-,15+
• InChIKey: YDQGCRKTPUKQAD-GASCZTMLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,7aS)-2-[1-(2-ethoxyethyl)-3-methyl-1H-pyrazole-5-carbonyl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole
• IUPAC Traditional name: (3aR,7aS)-2-[2-(2-ethoxyethyl)-5-methylpyrazole-3-carbonyl]-1,3,3a,4,7,7a-hexahydroisoindole
• Synonyms: (3aR*,7aS*)-2-{[1-(2-ethoxyethyl)-3-methyl-1H-pyrazol-5-yl]carbonyl}-2,3,3a,4,7,7a-hexahydro-1H-isoindole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2594286
• LogD (pH = 7.4): 1.2595336
• Log P: 1.259535
• Molar Refractivity: 99.0949 cm^3
• Polarizability: 32.75697 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.89
• LOG S: -2.17
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 5