2-(4-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1-(3-methylbut-2-en-1-yl)piperazin-2-yl)ethan-1-ol

• ChemBase ID: 848043
• Molecular Formular: C21H29FN4O
• Molecular Mass: 372.4795632
• Monoisotopic Mass: 372.23253979
• SMILES: c1(c(n[nH]c1)c1cc(F)ccc1)CN1CC(N(CC=C(C)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1CC=C(C)C)Cc1c[nH]nc1c1cccc(c1)F
• InChI: InChI=1S/C21H29FN4O/c1-16(2)6-8-26-10-9-25(15-20(26)7-11-27)14-18-13-23-24-21(18)17-4-3-5-19(22)12-17/h3-6,12-13,20,27H,7-11,14-15H2,1-2H3,(H,23,24)
• InChIKey: GLVAVBLOIMPZPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1-(3-methylbut-2-en-1-yl)piperazin-2-yl)ethan-1-ol
• IUPAC Traditional name: 2-(4-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1-(3-methylbut-2-en-1-yl)piperazin-2-yl)ethanol
• Synonyms: 2-[4-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1-(3-methyl-2-buten-1-yl)-2-piperazinyl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.403534
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.18834409
• LogD (pH = 7.4): 1.9466257
• Log P: 3.0325947
• Molar Refractivity: 109.2649 cm^3
• Polarizability: 42.539543 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: 3.87
• LOG S: -2.45
• Polar Surface Area: 55.39 Å^2
• Rotatable Bonds: 7