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

• ChemBase ID: 659908
• Molecular Formular: C19H21N3O2
• Molecular Mass: 323.38894
• Monoisotopic Mass: 323.16337693
• SMILES: c1(C(=O)N2C[C@H]3[C@@H](C2)CC=CC3)cc(n[nH]1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]c(c1)C(=O)N1C[C@@H]2[C@H](C1)CC=CC2
• InChI: InChI=1S/C19H21N3O2/c1-24-16-8-4-7-13(9-16)17-10-18(21-20-17)19(23)22-11-14-5-2-3-6-15(14)12-22/h2-4,7-10,14-15H,5-6,11-12H2,1H3,(H,20,21)/t14-,15+
• InChIKey: BXYRYPSIIVBPMB-GASCZTMLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.331426
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5699816
• LogD (pH = 7.4): 2.5651286
• Log P: 2.5700607
• Molar Refractivity: 94.7227 cm^3
• Polarizability: 36.48006 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.98
• LOG S: -4.11
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 3