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

• ChemBase ID: 694481
• Molecular Formular: C21H26N4OS
• Molecular Mass: 382.52234
• Monoisotopic Mass: 382.18273247
• SMILES: c1(c(n[nH]c1)c1ccccc1)CN1CC(N(Cc2sccc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1cccs1)Cc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C21H26N4OS/c26-11-8-19-15-24(9-10-25(19)16-20-7-4-12-27-20)14-18-13-22-23-21(18)17-5-2-1-3-6-17/h1-7,12-13,19,26H,8-11,14-16H2,(H,22,23)
• InChIKey: AJKNTCSFFAZSBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.46017
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.4021523
• LogD (pH = 7.4): 2.1711001
• Log P: 3.166001
• Molar Refractivity: 111.4328 cm^3
• Polarizability: 44.017643 Å^3
• Polar Surface Area: 55.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.32
• LOG S: -2.27
• Polar Surface Area: 55.39 Å^2
• Rotatable Bonds: 7