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

• ChemBase ID: 424372
• Molecular Formular: C21H22N4O3
• Molecular Mass: 378.42438
• Monoisotopic Mass: 378.16919058
• SMILES: n1n(cc(c1c1cc2c(OCO2)cc1)CNCCNC(=O)C)c1ccccc1
• Canonical SMILES: CC(=O)NCCNCc1cn(nc1c1ccc2c(c1)OCO2)c1ccccc1
• InChI: InChI=1S/C21H22N4O3/c1-15(26)23-10-9-22-12-17-13-25(18-5-3-2-4-6-18)24-21(17)16-7-8-19-20(11-16)28-14-27-19/h2-8,11,13,22H,9-10,12,14H2,1H3,(H,23,26)
• InChIKey: ITAPVVBNLBJQMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.408159
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.66518897
• LogD (pH = 7.4): 0.901853
• Log P: 2.2955852
• Molar Refractivity: 105.5924 cm^3
• Polarizability: 42.76431 Å^3
• Polar Surface Area: 77.41 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.33
• LOG S: -3.19
• Polar Surface Area: 77.41 Å^2
• Rotatable Bonds: 7