3-(2-fluorophenyl)-N-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}-3-phenylpropanamide

• ChemBase ID: 554670
• Molecular Formular: C21H22FN3OS
• Molecular Mass: 383.4822832
• Monoisotopic Mass: 383.14676156
• SMILES: c1(n(c(cn1)CNC(=O)CC(c1c(F)cccc1)c1ccccc1)C)SC
• Canonical SMILES: CSc1ncc(n1C)CNC(=O)CC(c1ccccc1F)c1ccccc1
• InChI: InChI=1S/C21H22FN3OS/c1-25-16(14-24-21(25)27-2)13-23-20(26)12-18(15-8-4-3-5-9-15)17-10-6-7-11-19(17)22/h3-11,14,18H,12-13H2,1-2H3,(H,23,26)
• InChIKey: PIHJDNXDFXWXBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-fluorophenyl)-N-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}-3-phenylpropanamide
• IUPAC Traditional name: 3-(2-fluorophenyl)-N-{[3-methyl-2-(methylsulfanyl)imidazol-4-yl]methyl}-3-phenylpropanamide
• Synonyms: 3-(2-fluorophenyl)-N-{[1-methyl-2-(methylthio)-1H-imidazol-5-yl]methyl}-3-phenylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.753593
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.0032024
• LogD (pH = 7.4): 4.096607
• Log P: 4.0979686
• Molar Refractivity: 108.1193 cm^3
• Polarizability: 41.21683 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.32
• LOG S: -4.83
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 7