2-{4-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl}ethan-1-ol

• ChemBase ID: 746562
• Molecular Formular: C22H28N4OS
• Molecular Mass: 396.54892
• Monoisotopic Mass: 396.19838254
• SMILES: c1(c(nn(c1)C)c1ccccc1)CN1CC(N(Cc2cscc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1cscc1)Cc1cn(nc1c1ccccc1)C
• InChI: InChI=1S/C22H28N4OS/c1-24-14-20(22(23-24)19-5-3-2-4-6-19)15-25-9-10-26(21(16-25)7-11-27)13-18-8-12-28-17-18/h2-6,8,12,14,17,21,27H,7,9-11,13,15-16H2,1H3
• InChIKey: NXKMCRGCECXAGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921743
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.44540462
• LogD (pH = 7.4): 2.2184038
• Log P: 3.1572378
• Molar Refractivity: 126.8647 cm^3
• Polarizability: 45.777454 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: 3.33
• LOG S: -2.94
• Polar Surface Area: 44.53 Å^2
• Rotatable Bonds: 7