1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-4-[(2E)-3-phenylprop-2-en-1-yl]piperazine

• ChemBase ID: 623278
• Molecular Formular: C19H26N4
• Molecular Mass: 310.43654
• Monoisotopic Mass: 310.21574685
• SMILES: c1(c(nn(c1)C)C)CN1CCN(CC1)C/C=C/c1ccccc1
• Canonical SMILES: Cn1nc(c(c1)CN1CCN(CC1)C/C=C/c1ccccc1)C
• InChI: InChI=1S/C19H26N4/c1-17-19(15-21(2)20-17)16-23-13-11-22(12-14-23)10-6-9-18-7-4-3-5-8-18/h3-9,15H,10-14,16H2,1-2H3/b9-6+
• InChIKey: YDRUDCLPKAWSDE-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-4-[(2E)-3-phenylprop-2-en-1-yl]piperazine
• IUPAC Traditional name: 1-[(1,3-dimethylpyrazol-4-yl)methyl]-4-[(2E)-3-phenylprop-2-en-1-yl]piperazine
• Synonyms: 1-[(1,3-dimethyl-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): 0.33124185
• LogD (pH = 7.4): 2.0728211
• Log P: 2.6553812
• Molar Refractivity: 109.0769 cm^3
• Polarizability: 37.17916 Å^3
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.56
• LOG S: -1.79
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 5