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

• ChemBase ID: 572359
• Molecular Formular: C15H28N4O
• Molecular Mass: 280.40902
• Monoisotopic Mass: 280.22631154
• SMILES: n1n(c(cc1C(C)C)CN1CCN(CC1)CCO)CC
• Canonical SMILES: OCCN1CCN(CC1)Cc1cc(nn1CC)C(C)C
• InChI: InChI=1S/C15H28N4O/c1-4-19-14(11-15(16-19)13(2)3)12-18-7-5-17(6-8-18)9-10-20/h11,13,20H,4-10,12H2,1-3H3
• InChIKey: FQLLLBFDIBFKCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[1-ethyl-3-(propan-2-yl)-1H-pyrazol-5-yl]methyl}piperazin-1-yl)ethan-1-ol
• IUPAC Traditional name: 2-{4-[(2-ethyl-5-isopropylpyrazol-3-yl)methyl]piperazin-1-yl}ethanol
• Synonyms: 2-{4-[(1-ethyl-3-isopropyl-1H-pyrazol-5-yl)methyl]-1-piperazinyl}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.593098
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1603353
• LogD (pH = 7.4): 0.57854706
• Log P: 1.1512216
• Molar Refractivity: 94.2655 cm^3
• Polarizability: 32.012997 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: 1.64
• LOG S: -1.31
• Polar Surface Area: 44.53 Å^2
• Rotatable Bonds: 4