5-[(3aR,7aS)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindole-2-carbonyl]-2-phenyl-2,3-dihydro-1H-pyrazol-3-one

• ChemBase ID: 777051
• Molecular Formular: C19H21N3O2
• Molecular Mass: 323.38894
• Monoisotopic Mass: 323.16337693
• SMILES: c1([nH]n(c(=O)c1)c1ccccc1)C(=O)N1C[C@H]2[C@@H](C1)CC=C(C2)C
• Canonical SMILES: CC1=CC[C@H]2[C@@H](C1)CN(C2)C(=O)c1[nH]n(c(=O)c1)c1ccccc1
• InChI: InChI=1S/C19H21N3O2/c1-13-7-8-14-11-21(12-15(14)9-13)19(24)17-10-18(23)22(20-17)16-5-3-2-4-6-16/h2-7,10,14-15,20H,8-9,11-12H2,1H3/t14-,15+/m1/s1
• InChIKey: BLRQHSKQTFBGLM-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.0140524
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2495632
• LogD (pH = 7.4): 0.58808684
• Log P: 1.7854352
• Molar Refractivity: 104.5194 cm^3
• Polarizability: 35.13709 Å^3
• Polar Surface Area: 52.65 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: 2.53
• LOG S: -3.72
• Polar Surface Area: 58.1 Å^2
• Rotatable Bonds: 2