{[3-(2H-1,3-benzodioxol-5-yl)-1-benzyl-1H-pyrazol-4-yl]methyl}(furan-2-ylmethyl)methylamine

• ChemBase ID: 678645
• Molecular Formular: C24H23N3O3
• Molecular Mass: 401.45772
• Monoisotopic Mass: 401.17394161
• SMILES: c1(c(nn(c1)Cc1ccccc1)c1cc2c(OCO2)cc1)CN(Cc1occc1)C
• Canonical SMILES: CN(Cc1cn(nc1c1ccc2c(c1)OCO2)Cc1ccccc1)Cc1ccco1
• InChI: InChI=1S/C24H23N3O3/c1-26(16-21-8-5-11-28-21)14-20-15-27(13-18-6-3-2-4-7-18)25-24(20)19-9-10-22-23(12-19)30-17-29-22/h2-12,15H,13-14,16-17H2,1H3
• InChIKey: HGQUMUVNJZQFDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3-(2H-1,3-benzodioxol-5-yl)-1-benzyl-1H-pyrazol-4-yl]methyl}(furan-2-ylmethyl)methylamine
• IUPAC Traditional name: {[3-(2H-1,3-benzodioxol-5-yl)-1-benzylpyrazol-4-yl]methyl}(furan-2-ylmethyl)methylamine
• Synonyms: 1-[3-(1,3-benzodioxol-5-yl)-1-benzyl-1H-pyrazol-4-yl]-N-(2-furylmethyl)-N-methylmethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1186104
• LogD (pH = 7.4): 3.8719137
• Log P: 4.5080047
• Molar Refractivity: 125.6513 cm^3
• Polarizability: 45.415447 Å^3
• Polar Surface Area: 52.66 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: 4.19
• LOG S: -3.7
• Polar Surface Area: 52.66 Å^2
• Rotatable Bonds: 7