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

• ChemBase ID: 859160
• Molecular Formular: C17H26N4OS
• Molecular Mass: 334.47954
• Monoisotopic Mass: 334.18273247
• SMILES: N1(C(CN(CC1)CCCn1nccc1)CCO)Cc1sccc1
• Canonical SMILES: OCCC1CN(CCCn2cccn2)CCN1Cc1cccs1
• InChI: InChI=1S/C17H26N4OS/c22-12-5-16-14-19(7-3-9-21-8-2-6-18-21)10-11-20(16)15-17-4-1-13-23-17/h1-2,4,6,8,13,16,22H,3,5,7,9-12,14-15H2
• InChIKey: PZOLBTNTSFPYFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921743
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5375584
• LogD (pH = 7.4): 0.20222111
• Log P: 1.393809
• Molar Refractivity: 106.2264 cm^3
• Polarizability: 36.659588 Å^3
• Polar Surface Area: 44.53 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.08
• LOG S: -1.45
• Polar Surface Area: 44.53 Å^2
• Rotatable Bonds: 8