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

• ChemBase ID: 723707
• Molecular Formular: C21H26N4OS
• Molecular Mass: 382.52234
• Monoisotopic Mass: 382.18273247
• SMILES: n1(ncc(c1)CN1CC(N(Cc2cscc2)CC1)CCO)c1ccccc1
• Canonical SMILES: OCCC1CN(CCN1Cc1cscc1)Cc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C21H26N4OS/c26-10-6-21-16-23(8-9-24(21)14-18-7-11-27-17-18)13-19-12-22-25(15-19)20-4-2-1-3-5-20/h1-5,7,11-12,15,17,21,26H,6,8-10,13-14,16H2
• InChIKey: OYYPVWCUDOOLMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(1-phenyl-1H-pyrazol-4-yl)methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl}ethan-1-ol
• IUPAC Traditional name: 2-{4-[(1-phenylpyrazol-4-yl)methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl}ethanol
• Synonyms: 2-[4-[(1-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): 0.39143416
• LogD (pH = 7.4): 2.145135
• Log P: 2.7821205
• Molar Refractivity: 111.5588 cm^3
• Polarizability: 43.325176 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: 3.48
• LOG S: -2.81
• Polar Surface Area: 44.53 Å^2
• Rotatable Bonds: 7