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

• ChemBase ID: 526602
• Molecular Formular: C17H26N4OS
• Molecular Mass: 334.47954
• Monoisotopic Mass: 334.18273247
• SMILES: c1(c(nn(c1)C)C)CN1CC(N(Cc2cscc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1cscc1)Cc1cn(nc1C)C
• InChI: InChI=1S/C17H26N4OS/c1-14-16(10-19(2)18-14)11-20-5-6-21(17(12-20)3-7-22)9-15-4-8-23-13-15/h4,8,10,13,17,22H,3,5-7,9,11-12H2,1-2H3
• InChIKey: DEKDBVWWYVRUIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl}ethan-1-ol
• IUPAC Traditional name: 2-{4-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl}ethanol
• Synonyms: 2-[4-[(1,3-dimethyl-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): -1.1948302
• LogD (pH = 7.4): 0.5678371
• Log P: 1.2555323
• Molar Refractivity: 106.692 cm^3
• Polarizability: 36.57328 Å^3
• Polar Surface Area: 44.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.99
• LOG S: -1.62
• Polar Surface Area: 44.53 Å^2
• Rotatable Bonds: 6