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

• ChemBase ID: 375288
• Molecular Formular: C25H30N4O2
• Molecular Mass: 418.5313
• Monoisotopic Mass: 418.23687622
• SMILES: c1(c(nn(c1)Cc1ccccc1)c1cc2c(OCO2)cc1)CN(CC1N(CCC1)C)C
• Canonical SMILES: CN(Cc1cn(nc1c1ccc2c(c1)OCO2)Cc1ccccc1)CC1CCCN1C
• InChI: InChI=1S/C25H30N4O2/c1-27(17-22-9-6-12-28(22)2)15-21-16-29(14-19-7-4-3-5-8-19)26-25(21)20-10-11-23-24(13-20)31-18-30-23/h3-5,7-8,10-11,13,16,22H,6,9,12,14-15,17-18H2,1-2H3
• InChIKey: QWZZAZJOUQBNIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3-(2H-1,3-benzodioxol-5-yl)-1-benzyl-1H-pyrazol-4-yl]methyl}(methyl)[(1-methylpyrrolidin-2-yl)methyl]amine
• IUPAC Traditional name: {[3-(2H-1,3-benzodioxol-5-yl)-1-benzylpyrazol-4-yl]methyl}(methyl)[(1-methylpyrrolidin-2-yl)methyl]amine
• Synonyms: 1-[3-(1,3-benzodioxol-5-yl)-1-benzyl-1H-pyrazol-4-yl]-N-methyl-N-[(1-methyl-2-pyrrolidinyl)methyl]methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.41704026
• LogD (pH = 7.4): 1.9218516
• Log P: 4.207494
• Molar Refractivity: 133.8781 cm^3
• Polarizability: 48.989834 Å^3
• Polar Surface Area: 42.76 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.2
• LOG S: -2.08
• Polar Surface Area: 42.76 Å^2
• Rotatable Bonds: 7