2-[1-(2,2-dimethylpropyl)-4-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]piperazin-2-yl]ethan-1-ol

• ChemBase ID: 404997
• Molecular Formular: C22H34N4O
• Molecular Mass: 370.53156
• Monoisotopic Mass: 370.27326173
• SMILES: c1(c(nn(c1)C)c1ccccc1)CN1CC(N(CC(C)(C)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1CC(C)(C)C)Cc1cn(nc1c1ccccc1)C
• InChI: InChI=1S/C22H34N4O/c1-22(2,3)17-26-12-11-25(16-20(26)10-13-27)15-19-14-24(4)23-21(19)18-8-6-5-7-9-18/h5-9,14,20,27H,10-13,15-17H2,1-4H3
• InChIKey: PSAJYPBWWSOOIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(2,2-dimethylpropyl)-4-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]piperazin-2-yl]ethan-1-ol
• IUPAC Traditional name: 2-[1-(2,2-dimethylpropyl)-4-[(1-methyl-3-phenylpyrazol-4-yl)methyl]piperazin-2-yl]ethanol
• Synonyms: 2-{1-(2,2-dimethylpropyl)-4-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]-2-piperazinyl}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921761
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.050106924
• LogD (pH = 7.4): 1.6230929
• Log P: 3.2746267
• Molar Refractivity: 123.2886 cm^3
• Polarizability: 44.940434 Å^3
• Polar Surface Area: 44.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.76
• LOG S: -2.44
• Polar Surface Area: 44.53 Å^2
• Rotatable Bonds: 7