2-({[1-butyl-2-(4-methylpentanesulfonyl)-1H-imidazol-5-yl]methyl}(methyl)amino)ethan-1-ol

• ChemBase ID: 436643
• Molecular Formular: C17H33N3O3S
• Molecular Mass: 359.52722
• Monoisotopic Mass: 359.22426293
• SMILES: c1(n(c(cn1)CN(CCO)C)CCCC)S(=O)(=O)CCCC(C)C
• Canonical SMILES: CCCCn1c(cnc1S(=O)(=O)CCCC(C)C)CN(CCO)C
• InChI: InChI=1S/C17H33N3O3S/c1-5-6-9-20-16(14-19(4)10-11-21)13-18-17(20)24(22,23)12-7-8-15(2)3/h13,15,21H,5-12,14H2,1-4H3
• InChIKey: AOXMFUBDQUPNTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[1-butyl-2-(4-methylpentanesulfonyl)-1H-imidazol-5-yl]methyl}(methyl)amino)ethan-1-ol
• IUPAC Traditional name: 2-({[3-butyl-2-(4-methylpentanesulfonyl)imidazol-4-yl]methyl}(methyl)amino)ethanol
• Synonyms: 2-[({1-butyl-2-[(4-methylpentyl)sulfonyl]-1H-imidazol-5-yl}methyl)(methyl)amino]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.593103
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8387986
• LogD (pH = 7.4): 2.2954414
• Log P: 2.3058813
• Molar Refractivity: 98.9127 cm^3
• Polarizability: 39.15191 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.16
• LOG S: -1.7
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 9