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

• ChemBase ID: 491357
• Molecular Formular: C23H23N5O2
• Molecular Mass: 401.46102
• Monoisotopic Mass: 401.185175
• SMILES: c1(c(nn(c1)c1ccccc1)c1cc2c(OCO2)cc1)CN(Cc1n(ccn1)C)C
• Canonical SMILES: CN(Cc1nccn1C)Cc1cn(nc1c1ccc2c(c1)OCO2)c1ccccc1
• InChI: InChI=1S/C23H23N5O2/c1-26(15-22-24-10-11-27(22)2)13-18-14-28(19-6-4-3-5-7-19)25-23(18)17-8-9-20-21(12-17)30-16-29-20/h3-12,14H,13,15-16H2,1-2H3
• InChIKey: ZFVPIXKVMOQGBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3-(2H-1,3-benzodioxol-5-yl)-1-phenyl-1H-pyrazol-4-yl]methyl}(methyl)[(1-methyl-1H-imidazol-2-yl)methyl]amine
• IUPAC Traditional name: {[3-(2H-1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl}(methyl)[(1-methylimidazol-2-yl)methyl]amine
• Synonyms: 1-[3-(1,3-benzodioxol-5-yl)-1-phenyl-1H-pyrazol-4-yl]-N-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.3852077
• LogD (pH = 7.4): 3.4707797
• Log P: 3.5596159
• Molar Refractivity: 115.2846 cm^3
• Polarizability: 46.056206 Å^3
• Polar Surface Area: 57.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 3.03
• LOG S: -3.44
• Polar Surface Area: 57.34 Å^2
• Rotatable Bonds: 6