2-{1-[(3,4-difluorophenyl)methyl]-4-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase ID: 863987
• Molecular Formular: C20H28F2N4O
• Molecular Mass: 378.4593264
• Monoisotopic Mass: 378.22311798
• SMILES: c1(c(n(nc1)CC)C)CN1CC(N(Cc2cc(c(cc2)F)F)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)F)F)Cc1cnn(c1C)CC
• InChI: InChI=1S/C20H28F2N4O/c1-3-26-15(2)17(11-23-26)13-24-7-8-25(18(14-24)6-9-27)12-16-4-5-19(21)20(22)10-16/h4-5,10-11,18,27H,3,6-9,12-14H2,1-2H3
• InChIKey: AZFXPKIPPTXXFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(3,4-difluorophenyl)methyl]-4-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC Traditional name: 2-{1-[(3,4-difluorophenyl)methyl]-4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperazin-2-yl}ethanol
• Synonyms: 2-{1-(3,4-difluorobenzyl)-4-[(1-ethyl-5-methyl-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): 0.101842456
• LogD (pH = 7.4): 1.7752043
• Log P: 2.1854932
• Molar Refractivity: 115.3258 cm^3
• Polarizability: 39.10384 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: 2.85
• LOG S: -2.63
• Polar Surface Area: 44.53 Å^2
• Rotatable Bonds: 6