2-(1-{[2-(ethanesulfonyl)-1-(2-phenylethyl)-1H-imidazol-5-yl]methyl}pyrrolidin-2-yl)pyridine

• ChemBase ID: 491497
• Molecular Formular: C23H28N4O2S
• Molecular Mass: 424.55902
• Monoisotopic Mass: 424.19329716
• SMILES: c1(n(c(cn1)CN1C(c2ncccc2)CCC1)CCc1ccccc1)S(=O)(=O)CC
• Canonical SMILES: CCS(=O)(=O)c1ncc(n1CCc1ccccc1)CN1CCCC1c1ccccn1
• InChI: InChI=1S/C23H28N4O2S/c1-2-30(28,29)23-25-17-20(27(23)16-13-19-9-4-3-5-10-19)18-26-15-8-12-22(26)21-11-6-7-14-24-21/h3-7,9-11,14,17,22H,2,8,12-13,15-16,18H2,1H3
• InChIKey: XTVYCYVYBQCFKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.793058
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.130479
• LogD (pH = 7.4): 3.1917257
• Log P: 3.1925662
• Molar Refractivity: 119.0596 cm^3
• Polarizability: 46.79519 Å^3
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.1
• LOG S: -2.83
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 7