3-(3-methylphenyl)-1-(4-methylphenyl)-4-{octahydropyrrolo[1,2-a]piperazin-2-ylmethyl}-1H-pyrazole

• ChemBase ID: 750356
• Molecular Formular: C25H30N4
• Molecular Mass: 386.5325
• Monoisotopic Mass: 386.24704698
• SMILES: c1(c(nn(c1)c1ccc(cc1)C)c1cc(ccc1)C)CN1CC2N(CC1)CCC2
• Canonical SMILES: Cc1cccc(c1)c1nn(cc1CN1CCN2C(C1)CCC2)c1ccc(cc1)C
• InChI: InChI=1S/C25H30N4/c1-19-8-10-23(11-9-19)29-17-22(25(26-29)21-6-3-5-20(2)15-21)16-27-13-14-28-12-4-7-24(28)18-27/h3,5-6,8-11,15,17,24H,4,7,12-14,16,18H2,1-2H3
• InChIKey: YDWDHCHUQIVPJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methylphenyl)-1-(4-methylphenyl)-4-{octahydropyrrolo[1,2-a]piperazin-2-ylmethyl}-1H-pyrazole
• IUPAC Traditional name: 4-{hexahydro-1H-pyrrolo[1,2-a]piperazin-2-ylmethyl}-3-(3-methylphenyl)-1-(4-methylphenyl)pyrazole
• Synonyms: 2-{[3-(3-methylphenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}octahydropyrrolo[1,2-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9482471
• LogD (pH = 7.4): 3.0862916
• Log P: 5.3730636
• Molar Refractivity: 121.0703 cm^3
• Polarizability: 48.35985 Å^3
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.27
• LOG S: -4.66
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 4