3-({[3-(4-cyclohexylphenyl)-1-methyl-1H-pyrazol-4-yl]methyl}(methyl)amino)propane-1,2-diol

• ChemBase ID: 654506
• Molecular Formular: C21H31N3O2
• Molecular Mass: 357.48974
• Monoisotopic Mass: 357.24162725
• SMILES: c1(c(nn(c1)C)c1ccc(cc1)C1CCCCC1)CN(CC(O)CO)C
• Canonical SMILES: OCC(CN(Cc1cn(nc1c1ccc(cc1)C1CCCCC1)C)C)O
• InChI: InChI=1S/C21H31N3O2/c1-23(14-20(26)15-25)12-19-13-24(2)22-21(19)18-10-8-17(9-11-18)16-6-4-3-5-7-16/h8-11,13,16,20,25-26H,3-7,12,14-15H2,1-2H3
• InChIKey: CQNAUHNFQNSZEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[3-(4-cyclohexylphenyl)-1-methyl-1H-pyrazol-4-yl]methyl}(methyl)amino)propane-1,2-diol
• IUPAC Traditional name: 3-({[3-(4-cyclohexylphenyl)-1-methylpyrazol-4-yl]methyl}(methyl)amino)propane-1,2-diol
• Synonyms: 3-[{[3-(4-cyclohexylphenyl)-1-methyl-1H-pyrazol-4-yl]methyl}(methyl)amino]-1,2-propanediol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.997542
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.44231158
• LogD (pH = 7.4): 2.2134445
• Log P: 3.1701307
• Molar Refractivity: 116.7147 cm^3
• Polarizability: 42.07606 Å^3
• Polar Surface Area: 61.52 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.89
• LOG S: -3.86
• Polar Surface Area: 61.52 Å^2
• Rotatable Bonds: 7