[2-(diethylamino)ethyl](ethyl)({1-[(2-fluorophenyl)methyl]-2-(propane-2-sulfonyl)-1H-imidazol-5-yl}methyl)amine

• ChemBase ID: 421454
• Molecular Formular: C22H35FN4O2S
• Molecular Mass: 438.6023032
• Monoisotopic Mass: 438.2464756
• SMILES: c1(S(=O)(=O)C(C)C)n(c(cn1)CN(CCN(CC)CC)CC)Cc1c(F)cccc1
• Canonical SMILES: CCN(Cc1cnc(n1Cc1ccccc1F)S(=O)(=O)C(C)C)CCN(CC)CC
• InChI: InChI=1S/C22H35FN4O2S/c1-6-25(7-2)13-14-26(8-3)17-20-15-24-22(30(28,29)18(4)5)27(20)16-19-11-9-10-12-21(19)23/h9-12,15,18H,6-8,13-14,16-17H2,1-5H3
• InChIKey: LKTOIRURLXSDHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(diethylamino)ethyl](ethyl)({1-[(2-fluorophenyl)methyl]-2-(propane-2-sulfonyl)-1H-imidazol-5-yl}methyl)amine
• IUPAC Traditional name: [2-(diethylamino)ethyl](ethyl)({3-[(2-fluorophenyl)methyl]-2-(propane-2-sulfonyl)imidazol-4-yl}methyl)amine
• Synonyms: N,N,N'-triethyl-N'-{[1-(2-fluorobenzyl)-2-(isopropylsulfonyl)-1H-imidazol-5-yl]methyl}-1,2-ethanediamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.80314386
• LogD (pH = 7.4): 2.5769691
• Log P: 3.498413
• Molar Refractivity: 121.9019 cm^3
• Polarizability: 47.460262 Å^3
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.37
• LOG S: -0.51
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 7