2-(4-{[5-methyl-2-(1H-pyrazol-1-yl)phenyl]methyl}-1-(thiophen-2-ylmethyl)piperazin-2-yl)ethan-1-ol

• ChemBase ID: 500124
• Molecular Formular: C22H28N4OS
• Molecular Mass: 396.54892
• Monoisotopic Mass: 396.19838254
• SMILES: c1(c(n2nccc2)ccc(c1)C)CN1CC(N(Cc2sccc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1cccs1)Cc1cc(C)ccc1n1cccn1
• InChI: InChI=1S/C22H28N4OS/c1-18-5-6-22(26-9-3-8-23-26)19(14-18)15-24-10-11-25(20(16-24)7-12-27)17-21-4-2-13-28-21/h2-6,8-9,13-14,20,27H,7,10-12,15-17H2,1H3
• InChIKey: XGINSEBYILGQLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[5-methyl-2-(1H-pyrazol-1-yl)phenyl]methyl}-1-(thiophen-2-ylmethyl)piperazin-2-yl)ethan-1-ol
• IUPAC Traditional name: 2-(4-{[5-methyl-2-(pyrazol-1-yl)phenyl]methyl}-1-(thiophen-2-ylmethyl)piperazin-2-yl)ethanol
• Synonyms: 2-[4-[5-methyl-2-(1H-pyrazol-1-yl)benzyl]-1-(2-thienylmethyl)-2-piperazinyl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921742
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.56263
• LogD (pH = 7.4): 2.3173575
• Log P: 3.4279814
• Molar Refractivity: 116.3841 cm^3
• Polarizability: 45.092377 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: 3.98
• LOG S: -3.05
• Polar Surface Area: 44.53 Å^2
• Rotatable Bonds: 7