2-(4-{[2-(ethanesulfonyl)-1-(2-phenylethyl)-1H-imidazol-5-yl]methyl}piperazin-1-yl)pyrazine

• ChemBase ID: 728516
• Molecular Formular: C22H28N6O2S
• Molecular Mass: 440.56172
• Monoisotopic Mass: 440.19944517
• SMILES: c1(n(c(cn1)CN1CCN(c2nccnc2)CC1)CCc1ccccc1)S(=O)(=O)CC
• Canonical SMILES: CCS(=O)(=O)c1ncc(n1CCc1ccccc1)CN1CCN(CC1)c1cnccn1
• InChI: InChI=1S/C22H28N6O2S/c1-2-31(29,30)22-25-16-20(28(22)11-8-19-6-4-3-5-7-19)18-26-12-14-27(15-13-26)21-17-23-9-10-24-21/h3-7,9-10,16-17H,2,8,11-15,18H2,1H3
• InChIKey: LPHNIPKCEDXCSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[2-(ethanesulfonyl)-1-(2-phenylethyl)-1H-imidazol-5-yl]methyl}piperazin-1-yl)pyrazine
• IUPAC Traditional name: 2-(4-{[2-(ethanesulfonyl)-3-(2-phenylethyl)imidazol-4-yl]methyl}piperazin-1-yl)pyrazine
• Synonyms: 2-(4-{[2-(ethylsulfonyl)-1-(2-phenylethyl)-1H-imidazol-5-yl]methyl}-1-piperazinyl)pyrazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.79306
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 1.8528043
• LogD (pH = 7.4): 1.8834867
• Log P: 1.8838923
• Molar Refractivity: 122.3881 cm^3
• Polarizability: 47.05311 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.83
• LOG S: -2.25
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 7