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

• ChemBase ID: 749258
• Molecular Formular: C17H26N4OS
• Molecular Mass: 334.47954
• Monoisotopic Mass: 334.18273247
• SMILES: c1(cn(nc1)CC)CN1CC(N(Cc2cscc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1cscc1)Cc1cnn(c1)CC
• InChI: InChI=1S/C17H26N4OS/c1-2-21-12-16(9-18-21)10-19-5-6-20(17(13-19)3-7-22)11-15-4-8-23-14-15/h4,8-9,12,14,17,22H,2-3,5-7,10-11,13H2,1H3
• InChIKey: OCEGWMCNVTWHKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(1-ethyl-1H-pyrazol-4-yl)methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl}ethan-1-ol
• IUPAC Traditional name: 2-{4-[(1-ethylpyrazol-4-yl)methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl}ethanol
• Synonyms: 2-[4-[(1-ethyl-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): -0.90826964
• LogD (pH = 7.4): 0.84519047
• Log P: 1.48097
• Molar Refractivity: 106.8491 cm^3
• Polarizability: 36.652813 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: 2.07
• LOG S: -1.52
• Polar Surface Area: 44.53 Å^2
• Rotatable Bonds: 6