3-(2H-1,3-benzodioxol-5-yl)-1-benzyl-4-{octahydropyrrolo[1,2-a]piperazin-2-ylmethyl}-1H-pyrazole

• ChemBase ID: 858768
• Molecular Formular: C25H28N4O2
• Molecular Mass: 416.51542
• Monoisotopic Mass: 416.22122616
• SMILES: c1(c(nn(c1)Cc1ccccc1)c1cc2c(OCO2)cc1)CN1CC2N(CC1)CCC2
• Canonical SMILES: c1ccc(cc1)Cn1cc(c(n1)c1ccc2c(c1)OCO2)CN1CCN2C(C1)CCC2
• InChI: InChI=1S/C25H28N4O2/c1-2-5-19(6-3-1)14-29-16-21(15-27-11-12-28-10-4-7-22(28)17-27)25(26-29)20-8-9-23-24(13-20)31-18-30-23/h1-3,5-6,8-9,13,16,22H,4,7,10-12,14-15,17-18H2
• InChIKey: GYZCCCHCWUEOMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-yl)-1-benzyl-4-{octahydropyrrolo[1,2-a]piperazin-2-ylmethyl}-1H-pyrazole
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-yl)-1-benzyl-4-{hexahydro-1H-pyrrolo[1,2-a]piperazin-2-ylmethyl}pyrazole
• Synonyms: 2-{[3-(1,3-benzodioxol-5-yl)-1-benzyl-1H-pyrazol-4-yl]methyl}octahydropyrrolo[1,2-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.6086881
• LogD (pH = 7.4): 1.7351589
• Log P: 4.0359693
• Molar Refractivity: 131.9091 cm^3
• Polarizability: 48.252945 Å^3
• Polar Surface Area: 42.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.96
• LOG S: -2.76
• Polar Surface Area: 42.76 Å^2
• Rotatable Bonds: 5