(2S)-4-methyl-2-phenyl-1-[3-(1H-pyrazol-4-yl)propyl]piperazine

• ChemBase ID: 838453
• Molecular Formular: C17H24N4
• Molecular Mass: 284.39926
• Monoisotopic Mass: 284.20009679
• SMILES: N1([C@H](CN(CC1)C)c1ccccc1)CCCc1c[nH]nc1
• Canonical SMILES: CN1CCN([C@H](C1)c1ccccc1)CCCc1c[nH]nc1
• InChI: InChI=1S/C17H24N4/c1-20-10-11-21(9-5-6-15-12-18-19-13-15)17(14-20)16-7-3-2-4-8-16/h2-4,7-8,12-13,17H,5-6,9-11,14H2,1H3,(H,18,19)/t17-/m1/s1
• InChIKey: QGIFSRLKQHNMTB-QGZVFWFLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-methyl-2-phenyl-1-[3-(1H-pyrazol-4-yl)propyl]piperazine
• IUPAC Traditional name: (2S)-4-methyl-2-phenyl-1-[3-(1H-pyrazol-4-yl)propyl]piperazine
• Synonyms: (2S)-4-methyl-2-phenyl-1-[3-(1H-pyrazol-4-yl)propyl]piperazine

CALCULATED PROPERTIES

JChem

• H Donor: 1
• LogD (pH = 5.5): -0.47096318
• LogD (pH = 7.4): 1.2236751
• Log P: 2.5834162
• Molar Refractivity: 87.977 cm^3
• Polarizability: 33.73307 Å^3
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.654459
• H Acceptors: 3

供应商提供(Chembridge)

• H Donor: 1
• Log P: 2.79
• LOG S: -2.65
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3