3-({[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]methyl}(methyl)amino)propan-1-ol

• ChemBase ID: 436351
• Molecular Formular: C22H27N3O
• Molecular Mass: 349.46928
• Monoisotopic Mass: 349.2154125
• SMILES: n1(nc(c(c1)CN(CCCO)C)c1ccccc1)c1c(ccc(c1)C)C
• Canonical SMILES: OCCCN(Cc1cn(nc1c1ccccc1)c1cc(C)ccc1C)C
• InChI: InChI=1S/C22H27N3O/c1-17-10-11-18(2)21(14-17)25-16-20(15-24(3)12-7-13-26)22(23-25)19-8-5-4-6-9-19/h4-6,8-11,14,16,26H,7,12-13,15H2,1-3H3
• InChIKey: RCOWGXWNODMNFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]methyl}(methyl)amino)propan-1-ol
• IUPAC Traditional name: 3-({[1-(2,5-dimethylphenyl)-3-phenylpyrazol-4-yl]methyl}(methyl)amino)propan-1-ol
• Synonyms: 3-[{[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]methyl}(methyl)amino]-1-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.9333725
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3881458
• LogD (pH = 7.4): 3.0861793
• Log P: 4.4302373
• Molar Refractivity: 108.9667 cm^3
• Polarizability: 43.35075 Å^3
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.15
• LOG S: -4.28
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 7