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

• ChemBase ID: 534595
• Molecular Formular: C21H23N3O3
• Molecular Mass: 365.42562
• Monoisotopic Mass: 365.17394161
• SMILES: c1(c(n[nH]c1)c1cc2c(OCO2)cc1)CN(CCOc1ccc(cc1)C)C
• Canonical SMILES: CN(Cc1c[nH]nc1c1ccc2c(c1)OCO2)CCOc1ccc(cc1)C
• InChI: InChI=1S/C21H23N3O3/c1-15-3-6-18(7-4-15)25-10-9-24(2)13-17-12-22-23-21(17)16-5-8-19-20(11-16)27-14-26-19/h3-8,11-12H,9-10,13-14H2,1-2H3,(H,22,23)
• InChIKey: YCYDSQQWCLLSJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.47762
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0628265
• LogD (pH = 7.4): 2.7890117
• Log P: 4.0326066
• Molar Refractivity: 104.4126 cm^3
• Polarizability: 41.480225 Å^3
• Polar Surface Area: 59.61 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: 3.99
• LOG S: -3.05
• Polar Surface Area: 59.61 Å^2
• Rotatable Bonds: 7