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

• ChemBase ID: 506377
• Molecular Formular: C19H21N3O
• Molecular Mass: 307.38954
• Monoisotopic Mass: 307.16846231
• SMILES: c1(C(=O)N2C[C@@H]3[C@H](C2)CC=CC3)c(n[nH]c1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1n[nH]cc1C(=O)N1C[C@@H]2[C@H](C1)CC=CC2
• InChI: InChI=1S/C19H21N3O/c1-13-5-4-8-14(9-13)18-17(10-20-21-18)19(23)22-11-15-6-2-3-7-16(15)12-22/h2-5,8-10,15-16H,6-7,11-12H2,1H3,(H,20,21)/t15-,16+
• InChIKey: NZDFFKPCWGTUSK-IYBDPMFKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.81017
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3211234
• LogD (pH = 7.4): 3.3209844
• Log P: 3.3211522
• Molar Refractivity: 93.4232 cm^3
• Polarizability: 35.74369 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: 2.73
• LOG S: -3.77
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 2