2-[benzyl({[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl})amino]ethan-1-ol

• ChemBase ID: 452887
• Molecular Formular: C22H27N3O4
• Molecular Mass: 397.46748
• Monoisotopic Mass: 397.20015636
• SMILES: c1(c(c2cc(c(c(c2)OC)OC)OC)n[nH]c1)CN(Cc1ccccc1)CCO
• Canonical SMILES: OCCN(Cc1c[nH]nc1c1cc(OC)c(c(c1)OC)OC)Cc1ccccc1
• InChI: InChI=1S/C22H27N3O4/c1-27-19-11-17(12-20(28-2)22(19)29-3)21-18(13-23-24-21)15-25(9-10-26)14-16-7-5-4-6-8-16/h4-8,11-13,26H,9-10,14-15H2,1-3H3,(H,23,24)
• InChIKey: HPYBLYGWJYTSTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[benzyl({[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl})amino]ethan-1-ol
• IUPAC Traditional name: 2-[benzyl({[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl})amino]ethanol
• Synonyms: 2-(benzyl{[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl}amino)ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.41385
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.023960862
• LogD (pH = 7.4): 1.7344669
• Log P: 2.8132596
• Molar Refractivity: 113.3468 cm^3
• Polarizability: 44.743114 Å^3
• Polar Surface Area: 79.84 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.34
• LOG S: -2.06
• Polar Surface Area: 79.84 Å^2
• Rotatable Bonds: 7