2-({[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}(methyl)amino)-1-phenylethan-1-ol

• ChemBase ID: 547305
• Molecular Formular: C22H25N3O3
• Molecular Mass: 379.4522
• Monoisotopic Mass: 379.18959168
• SMILES: c1(c(nn(c1)C)c1cc2c(OCCO2)cc1)CN(CC(c1ccccc1)O)C
• Canonical SMILES: CN(CC(c1ccccc1)O)Cc1cn(nc1c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C22H25N3O3/c1-24(15-19(26)16-6-4-3-5-7-16)13-18-14-25(2)23-22(18)17-8-9-20-21(12-17)28-11-10-27-20/h3-9,12,14,19,26H,10-11,13,15H2,1-2H3
• InChIKey: VVRFJWDBDBBQAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}(methyl)amino)-1-phenylethan-1-ol
• IUPAC Traditional name: 2-({[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl}(methyl)amino)-1-phenylethanol
• Synonyms: 2-[{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}(methyl)amino]-1-phenylethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.111566
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.085622296
• LogD (pH = 7.4): 1.599747
• Log P: 2.9828491
• Molar Refractivity: 119.8008 cm^3
• Polarizability: 43.260204 Å^3
• Polar Surface Area: 59.75 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: 2.89
• LOG S: -3.45
• Polar Surface Area: 59.75 Å^2
• Rotatable Bonds: 6