[(5-fluoro-1H-indol-2-yl)methyl]({1-[(2-fluorophenyl)methyl]-2-methanesulfonyl-1H-imidazol-5-yl}methyl)methylamine

• ChemBase ID: 385542
• Molecular Formular: C22H22F2N4O2S
• Molecular Mass: 444.4974864
• Monoisotopic Mass: 444.1431534
• SMILES: c1(n(c(cn1)CN(Cc1[nH]c2c(c1)cc(cc2)F)C)Cc1c(F)cccc1)S(=O)(=O)C
• Canonical SMILES: CN(Cc1cnc(n1Cc1ccccc1F)S(=O)(=O)C)Cc1cc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C22H22F2N4O2S/c1-27(13-18-10-16-9-17(23)7-8-21(16)26-18)14-19-11-25-22(31(2,29)30)28(19)12-15-5-3-4-6-20(15)24/h3-11,26H,12-14H2,1-2H3
• InChIKey: VAVOFEXDRYQVAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(5-fluoro-1H-indol-2-yl)methyl]({1-[(2-fluorophenyl)methyl]-2-methanesulfonyl-1H-imidazol-5-yl}methyl)methylamine
• IUPAC Traditional name: [(5-fluoro-1H-indol-2-yl)methyl]({3-[(2-fluorophenyl)methyl]-2-methanesulfonylimidazol-4-yl}methyl)methylamine
• Synonyms: 1-[1-(2-fluorobenzyl)-2-(methylsulfonyl)-1H-imidazol-5-yl]-N-[(5-fluoro-1H-indol-2-yl)methyl]-N-methylmethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.733305
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8738163
• LogD (pH = 7.4): 3.210972
• Log P: 3.2175214
• Molar Refractivity: 116.4286 cm^3
• Polarizability: 45.66213 Å^3
• Polar Surface Area: 70.99 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.56
• LOG S: -3.89
• Polar Surface Area: 70.99 Å^2
• Rotatable Bonds: 6