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

• ChemBase ID: 639646
• Molecular Formular: C18H19N3O
• Molecular Mass: 293.36296
• Monoisotopic Mass: 293.15281224
• SMILES: c1(C(=O)N2C[C@H]3[C@@H](C2)CC=CC3)c(n[nH]c1)c1ccccc1
• Canonical SMILES: O=C(c1c[nH]nc1c1ccccc1)N1C[C@@H]2[C@H](C1)CC=CC2
• InChI: InChI=1S/C18H19N3O/c22-18(21-11-14-8-4-5-9-15(14)12-21)16-10-19-20-17(16)13-6-2-1-3-7-13/h1-7,10,14-15H,8-9,11-12H2,(H,19,20)/t14-,15+
• InChIKey: GCPKSMIJEFUFDP-GASCZTMLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.809333
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.807702
• LogD (pH = 7.4): 2.8075626
• Log P: 2.807731
• Molar Refractivity: 88.382 cm^3
• Polarizability: 33.977806 Å^3
• Polar Surface Area: 48.99 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: 2.27
• LOG S: -3.28
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 2