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

• ChemBase ID: 344984
• Molecular Formular: C20H21N3O2S
• Molecular Mass: 367.46464
• Monoisotopic Mass: 367.13544793
• SMILES: n1n(cc(c1c1cc2c(OCO2)cc1)CNCCSC)c1ccccc1
• Canonical SMILES: CSCCNCc1cn(nc1c1ccc2c(c1)OCO2)c1ccccc1
• InChI: InChI=1S/C20H21N3O2S/c1-26-10-9-21-12-16-13-23(17-5-3-2-4-6-17)22-20(16)15-7-8-18-19(11-15)25-14-24-18/h2-8,11,13,21H,9-10,12,14H2,1H3
• InChIKey: UPUXXPLHEXBOOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.94959563
• LogD (pH = 7.4): 2.259098
• Log P: 4.0660915
• Molar Refractivity: 105.3247 cm^3
• Polarizability: 42.806824 Å^3
• Polar Surface Area: 48.31 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.75
• LOG S: -4.65
• Polar Surface Area: 48.31 Å^2
• Rotatable Bonds: 6