1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-4-[(2E)-3-phenylprop-2-en-1-yl]piperazine

• ChemBase ID: 765484
• Molecular Formular: C20H27ClN4
• Molecular Mass: 358.90818
• Monoisotopic Mass: 358.19242456
• SMILES: c1(c(n(nc1CC)C)Cl)CN1CCN(CC1)C/C=C/c1ccccc1
• Canonical SMILES: CCc1nn(c(c1CN1CCN(CC1)C/C=C/c1ccccc1)Cl)C
• InChI: InChI=1S/C20H27ClN4/c1-3-19-18(20(21)23(2)22-19)16-25-14-12-24(13-15-25)11-7-10-17-8-5-4-6-9-17/h4-10H,3,11-16H2,1-2H3/b10-7+
• InChIKey: YAVZPPYVQPBYGX-JXMROGBWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-4-[(2E)-3-phenylprop-2-en-1-yl]piperazine
• IUPAC Traditional name: 1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-[(2E)-3-phenylprop-2-en-1-yl]piperazine
• Synonyms: 1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-4-[(2E)-3-phenylprop-2-en-1-yl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7082512
• LogD (pH = 7.4): 3.3351462
• Log P: 3.6749723
• Molar Refractivity: 118.5097 cm^3
• Polarizability: 40.89088 Å^3
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.98
• LOG S: -3.35
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 6