3-(2-ethyl-1H-imidazol-1-yl)-N-{[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}propanamide

• ChemBase ID: 855851
• Molecular Formular: C24H25FN4O
• Molecular Mass: 404.4799032
• Monoisotopic Mass: 404.20123966
• SMILES: c1([nH]c2c(c1C)cc(CNC(=O)CCn1c(ncc1)CC)cc2)c1ccc(cc1)F
• Canonical SMILES: CCc1nccn1CCC(=O)NCc1ccc2c(c1)c(C)c([nH]2)c1ccc(cc1)F
• InChI: InChI=1S/C24H25FN4O/c1-3-22-26-11-13-29(22)12-10-23(30)27-15-17-4-9-21-20(14-17)16(2)24(28-21)18-5-7-19(25)8-6-18/h4-9,11,13-14,28H,3,10,12,15H2,1-2H3,(H,27,30)
• InChIKey: XJGMJQRRLKZDBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-ethyl-1H-imidazol-1-yl)-N-{[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}propanamide
• IUPAC Traditional name: 3-(2-ethylimidazol-1-yl)-N-{[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}propanamide
• Synonyms: 3-(2-ethyl-1H-imidazol-1-yl)-N-{[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.0864117
• LogD (pH = 7.4): 3.8834264
• Log P: 4.080367
• Molar Refractivity: 116.4504 cm^3
• Polarizability: 46.48432 Å^3
• Polar Surface Area: 62.71 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 15.483413

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.46
• LOG S: -5.1
• Polar Surface Area: 62.71 Å^2
• Rotatable Bonds: 7