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

• ChemBase ID: 498504
• Molecular Formular: C22H32N4O
• Molecular Mass: 368.51568
• Monoisotopic Mass: 368.25761166
• SMILES: c1(c(nn(c1)C)c1ccccc1)CN1CC(N(CC=C(C)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1CC=C(C)C)Cc1cn(nc1c1ccccc1)C
• InChI: InChI=1S/C22H32N4O/c1-18(2)9-11-26-13-12-25(17-21(26)10-14-27)16-20-15-24(3)23-22(20)19-7-5-4-6-8-19/h4-9,15,21,27H,10-14,16-17H2,1-3H3
• InChIKey: YSOFHABNTDTDOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921743
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.11125659
• LogD (pH = 7.4): 1.857951
• Log P: 3.0135689
• Molar Refractivity: 124.2645 cm^3
• Polarizability: 44.70643 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: 3.7
• LOG S: -2.88
• Polar Surface Area: 44.53 Å^2
• Rotatable Bonds: 7