4-{[(3aR,6aS)-5-methyl-octahydropyrrolo[3,4-c]pyrrol-2-yl]methyl}-3-(3-methylphenyl)-1-(4-methylphenyl)-1H-pyrazole

• ChemBase ID: 766181
• Molecular Formular: C25H30N4
• Molecular Mass: 386.5325
• Monoisotopic Mass: 386.24704698
• SMILES: c1(c(nn(c1)c1ccc(cc1)C)c1cc(ccc1)C)CN1C[C@H]2[C@@H](C1)CN(C2)C
• Canonical SMILES: CN1C[C@@H]2[C@H](C1)CN(C2)Cc1cn(nc1c1cccc(c1)C)c1ccc(cc1)C
• InChI: InChI=1S/C25H30N4/c1-18-7-9-24(10-8-18)29-17-23(25(26-29)20-6-4-5-19(2)11-20)16-28-14-21-12-27(3)13-22(21)15-28/h4-11,17,21-22H,12-16H2,1-3H3/t21-,22+
• InChIKey: DSFPUIOZUCJPMG-SZPZYZBQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(3aR,6aS)-5-methyl-octahydropyrrolo[3,4-c]pyrrol-2-yl]methyl}-3-(3-methylphenyl)-1-(4-methylphenyl)-1H-pyrazole
• IUPAC Traditional name: 4-{[(3aR,6aS)-5-methyl-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl}-3-(3-methylphenyl)-1-(4-methylphenyl)pyrazole
• Synonyms: (3aR*,6aS*)-2-methyl-5-{[3-(3-methylphenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}octahydropyrrolo[3,4-c]pyrrole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.79776454
• LogD (pH = 7.4): 1.6800034
• Log P: 4.6332026
• Molar Refractivity: 121.4185 cm^3
• Polarizability: 48.35985 Å^3
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.43
• LOG S: -4.79
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 4