2-{4-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-[(2-methylphenyl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase ID: 465510
• Molecular Formular: C22H34N4O
• Molecular Mass: 370.53156
• Monoisotopic Mass: 370.27326173
• SMILES: c1(c(n(nc1C)CC)C)CN1CC(N(Cc2c(C)cccc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1C)Cc1c(C)nn(c1C)CC
• InChI: InChI=1S/C22H34N4O/c1-5-26-19(4)22(18(3)23-26)16-24-11-12-25(21(15-24)10-13-27)14-20-9-7-6-8-17(20)2/h6-9,21,27H,5,10-16H2,1-4H3
• InChIKey: HPJNKRQWDKKQKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-[(2-methylphenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC Traditional name: 2-{4-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1-[(2-methylphenyl)methyl]piperazin-2-yl}ethanol
• Synonyms: 2-[4-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-(2-methylbenzyl)-2-piperazinyl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921743
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.35216826
• LogD (pH = 7.4): 1.3963239
• Log P: 2.5448809
• Molar Refractivity: 124.5257 cm^3
• Polarizability: 43.305305 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: 3.31
• LOG S: -2.43
• Polar Surface Area: 44.53 Å^2
• Rotatable Bonds: 6