N-{[2-(ethanesulfonyl)-1-(2-phenylethyl)-1H-imidazol-5-yl]methyl}-N-(prop-2-yn-1-yl)cyclohexanamine

• ChemBase ID: 623217
• Molecular Formular: C23H31N3O2S
• Molecular Mass: 413.57614
• Monoisotopic Mass: 413.21369825
• SMILES: c1(n(c(cn1)CN(C1CCCCC1)CC#C)CCc1ccccc1)S(=O)(=O)CC
• Canonical SMILES: C#CCN(C1CCCCC1)Cc1cnc(n1CCc1ccccc1)S(=O)(=O)CC
• InChI: InChI=1S/C23H31N3O2S/c1-3-16-25(21-13-9-6-10-14-21)19-22-18-24-23(29(27,28)4-2)26(22)17-15-20-11-7-5-8-12-20/h1,5,7-8,11-12,18,21H,4,6,9-10,13-17,19H2,2H3
• InChIKey: HPGUSWNFGYTZQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(ethanesulfonyl)-1-(2-phenylethyl)-1H-imidazol-5-yl]methyl}-N-(prop-2-yn-1-yl)cyclohexanamine
• IUPAC Traditional name: N-{[2-(ethanesulfonyl)-3-(2-phenylethyl)imidazol-4-yl]methyl}-N-(prop-2-yn-1-yl)cyclohexanamine
• Synonyms: N-{[2-(ethylsulfonyl)-1-(2-phenylethyl)-1H-imidazol-5-yl]methyl}-N-2-propyn-1-ylcyclohexanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.793058
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.1706543
• LogD (pH = 7.4): 3.9823642
• Log P: 4.0138936
• Molar Refractivity: 118.4342 cm^3
• Polarizability: 46.21332 Å^3
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.83
• LOG S: -3.48
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 9