3-(1-methyl-1H-imidazol-2-yl)-6-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}pyridazine

• ChemBase ID: 616046
• Molecular Formular: C21H24N6
• Molecular Mass: 360.45546
• Monoisotopic Mass: 360.2062448
• SMILES: c1(c2nnc(N3CCN(CC3)C/C=C/c3ccccc3)cc2)n(ccn1)C
• Canonical SMILES: Cn1ccnc1c1ccc(nn1)N1CCN(CC1)C/C=C/c1ccccc1
• InChI: InChI=1S/C21H24N6/c1-25-13-11-22-21(25)19-9-10-20(24-23-19)27-16-14-26(15-17-27)12-5-8-18-6-3-2-4-7-18/h2-11,13H,12,14-17H2,1H3/b8-5+
• InChIKey: LUKDPLLTTHXTHY-VMPITWQZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-methyl-1H-imidazol-2-yl)-6-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}pyridazine
• IUPAC Traditional name: 3-(1-methylimidazol-2-yl)-6-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}pyridazine
• Synonyms: 3-(1-methyl-1H-imidazol-2-yl)-6-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}pyridazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.5414482
• LogD (pH = 7.4): 2.9895597
• Log P: 3.1756399
• Molar Refractivity: 122.0689 cm^3
• Polarizability: 41.672195 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.49
• LOG S: -2.95
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 5