2-[1-(2-methylpropyl)-4-[(3-phenyl-1H-pyrazol-4-yl)methyl]piperazin-2-yl]ethan-1-ol

• ChemBase ID: 856268
• Molecular Formular: C20H30N4O
• Molecular Mass: 342.4784
• Monoisotopic Mass: 342.2419616
• SMILES: c1(c(n[nH]c1)c1ccccc1)CN1CC(N(CC(C)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1CC(C)C)Cc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C20H30N4O/c1-16(2)13-24-10-9-23(15-19(24)8-11-25)14-18-12-21-22-20(18)17-6-4-3-5-7-17/h3-7,12,16,19,25H,8-11,13-15H2,1-2H3,(H,21,22)
• InChIKey: WJENQJNEPSSZMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.460173
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.51071495
• LogD (pH = 7.4): 0.9900336
• Log P: 2.7729497
• Molar Refractivity: 103.6745 cm^3
• Polarizability: 41.331367 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: 3.44
• LOG S: -1.47
• Polar Surface Area: 55.39 Å^2
• Rotatable Bonds: 6