1-{1-[5-(1-ethyl-1H-pyrazol-4-yl)-4-phenyl-1H-imidazol-1-yl]butan-2-yl}-4-methylpiperazine

• ChemBase ID: 702559
• Molecular Formular: C23H32N6
• Molecular Mass: 392.54038
• Monoisotopic Mass: 392.26884505
• SMILES: c1(c2n(cnc2c2ccccc2)CC(N2CCN(CC2)C)CC)cn(nc1)CC
• Canonical SMILES: CCC(N1CCN(CC1)C)Cn1cnc(c1c1cnn(c1)CC)c1ccccc1
• InChI: InChI=1S/C23H32N6/c1-4-21(27-13-11-26(3)12-14-27)17-28-18-24-22(19-9-7-6-8-10-19)23(28)20-15-25-29(5-2)16-20/h6-10,15-16,18,21H,4-5,11-14,17H2,1-3H3
• InChIKey: OIFAZKDNOCHISJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[5-(1-ethyl-1H-pyrazol-4-yl)-4-phenyl-1H-imidazol-1-yl]butan-2-yl}-4-methylpiperazine
• IUPAC Traditional name: 1-{1-[5-(1-ethylpyrazol-4-yl)-4-phenylimidazol-1-yl]butan-2-yl}-4-methylpiperazine
• Synonyms: 1-(1-{[5-(1-ethyl-1H-pyrazol-4-yl)-4-phenyl-1H-imidazol-1-yl]methyl}propyl)-4-methylpiperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.022790782
• LogD (pH = 7.4): 1.639477
• Log P: 3.2682836
• Molar Refractivity: 130.3514 cm^3
• Polarizability: 48.378166 Å^3
• Polar Surface Area: 42.12 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.28
• LOG S: -3.0
• Polar Surface Area: 42.12 Å^2
• Rotatable Bonds: 7