{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]methylamine

• ChemBase ID: 442832
• Molecular Formular: C21H27N5O2
• Molecular Mass: 381.47138
• Monoisotopic Mass: 381.21647513
• SMILES: c1(c(nn(c1)C)c1cc2c(OCCO2)cc1)CN(CCc1c([nH]nc1C)C)C
• Canonical SMILES: CN(Cc1cn(nc1c1ccc2c(c1)OCCO2)C)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C21H27N5O2/c1-14-18(15(2)23-22-14)7-8-25(3)12-17-13-26(4)24-21(17)16-5-6-19-20(11-16)28-10-9-27-19/h5-6,11,13H,7-10,12H2,1-4H3,(H,22,23)
• InChIKey: FZGICGVYIXVBBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]methylamine
• IUPAC Traditional name: {[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl}[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]methylamine
• Synonyms: N-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-methylethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.27858
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.71320075
• LogD (pH = 7.4): 0.83055586
• Log P: 2.5369606
• Molar Refractivity: 122.0219 cm^3
• Polarizability: 42.889103 Å^3
• Polar Surface Area: 68.2 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.25
• LOG S: -3.89
• Polar Surface Area: 68.2 Å^2
• Rotatable Bonds: 6