1-{[3-(2H-1,3-benzodioxol-5-yl)-1-benzyl-1H-pyrazol-4-yl]methyl}-4-(2-methoxyethyl)piperazine

• ChemBase ID: 685662
• Molecular Formular: C25H30N4O3
• Molecular Mass: 434.5307
• Monoisotopic Mass: 434.23179084
• SMILES: c1(c(nn(c1)Cc1ccccc1)c1cc2c(OCO2)cc1)CN1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCN(CC1)Cc1cn(nc1c1ccc2c(c1)OCO2)Cc1ccccc1
• InChI: InChI=1S/C25H30N4O3/c1-30-14-13-27-9-11-28(12-10-27)17-22-18-29(16-20-5-3-2-4-6-20)26-25(22)21-7-8-23-24(15-21)32-19-31-23/h2-8,15,18H,9-14,16-17,19H2,1H3
• InChIKey: SHIFVXBYRAJPMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[3-(2H-1,3-benzodioxol-5-yl)-1-benzyl-1H-pyrazol-4-yl]methyl}-4-(2-methoxyethyl)piperazine
• IUPAC Traditional name: 1-{[3-(2H-1,3-benzodioxol-5-yl)-1-benzylpyrazol-4-yl]methyl}-4-(2-methoxyethyl)piperazine
• Synonyms: 1-{[3-(1,3-benzodioxol-5-yl)-1-benzyl-1H-pyrazol-4-yl]methyl}-4-(2-methoxyethyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.90353435
• LogD (pH = 7.4): 2.6781673
• Log P: 3.523429
• Molar Refractivity: 135.7414 cm^3
• Polarizability: 49.659126 Å^3
• Polar Surface Area: 51.99 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 3.77
• LOG S: -1.3
• Polar Surface Area: 51.99 Å^2
• Rotatable Bonds: 7