methyl 2-[methyl({[3-(3-methylphenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl})amino]acetate

• ChemBase ID: 860535
• Molecular Formular: C22H25N3O2
• Molecular Mass: 363.4528
• Monoisotopic Mass: 363.19467706
• SMILES: c1(c(nn(c1)c1ccc(cc1)C)c1cc(ccc1)C)CN(CC(=O)OC)C
• Canonical SMILES: COC(=O)CN(Cc1cn(nc1c1cccc(c1)C)c1ccc(cc1)C)C
• InChI: InChI=1S/C22H25N3O2/c1-16-8-10-20(11-9-16)25-14-19(13-24(3)15-21(26)27-4)22(23-25)18-7-5-6-17(2)12-18/h5-12,14H,13,15H2,1-4H3
• InChIKey: ISTORYVFYSBNMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[methyl({[3-(3-methylphenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl})amino]acetate
• IUPAC Traditional name: methyl 2-[methyl({[3-(3-methylphenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl})amino]acetate
• Synonyms: methyl N-methyl-N-{[3-(3-methylphenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}glycinate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.8823557
• LogD (pH = 7.4): 4.6559696
• Log P: 4.684257
• Molar Refractivity: 108.6627 cm^3
• Polarizability: 43.439205 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.88
• LOG S: -5.12
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 6