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

• ChemBase ID: 327518
• Molecular Formular: C26H26N4O2
• Molecular Mass: 426.51024
• Monoisotopic Mass: 426.20557609
• SMILES: c1(c(nn(c1)Cc1ccccc1)c1cc2c(OCO2)cc1)CN(Cc1c(cncc1)C)C
• Canonical SMILES: CN(Cc1ccncc1C)Cc1cn(nc1c1ccc2c(c1)OCO2)Cc1ccccc1
• InChI: InChI=1S/C26H26N4O2/c1-19-13-27-11-10-22(19)15-29(2)16-23-17-30(14-20-6-4-3-5-7-20)28-26(23)21-8-9-24-25(12-21)32-18-31-24/h3-13,17H,14-16,18H2,1-2H3
• InChIKey: DOJOXGAHLMSQMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.0815094
• LogD (pH = 7.4): 3.8590608
• Log P: 4.743507
• Molar Refractivity: 136.1447 cm^3
• Polarizability: 49.441727 Å^3
• Polar Surface Area: 52.41 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: 3.97
• LOG S: -3.62
• Polar Surface Area: 52.41 Å^2
• Rotatable Bonds: 7