N-[3-(2-ethyl-1H-imidazol-1-yl)propyl]-N'-(2-fluoro-5-methylphenyl)butanediamide

• ChemBase ID: 630014
• Molecular Formular: C19H25FN4O2
• Molecular Mass: 360.4258032
• Monoisotopic Mass: 360.19615428
• SMILES: n1(c(ncc1)CC)CCCNC(=O)CCC(=O)Nc1c(ccc(c1)C)F
• Canonical SMILES: CCc1nccn1CCCNC(=O)CCC(=O)Nc1cc(C)ccc1F
• InChI: InChI=1S/C19H25FN4O2/c1-3-17-21-10-12-24(17)11-4-9-22-18(25)7-8-19(26)23-16-13-14(2)5-6-15(16)20/h5-6,10,12-13H,3-4,7-9,11H2,1-2H3,(H,22,25)(H,23,26)
• InChIKey: IKZXXGZWMQNTKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(2-ethyl-1H-imidazol-1-yl)propyl]-N'-(2-fluoro-5-methylphenyl)butanediamide
• IUPAC Traditional name: N-[3-(2-ethylimidazol-1-yl)propyl]-N'-(2-fluoro-5-methylphenyl)succinamide
• Synonyms: N-[3-(2-ethyl-1H-imidazol-1-yl)propyl]-N'-(2-fluoro-5-methylphenyl)succinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.958342
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9046903
• LogD (pH = 7.4): 1.7011265
• Log P: 1.8991629
• Molar Refractivity: 99.6643 cm^3
• Polarizability: 37.09451 Å^3
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.98
• LOG S: -3.52
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 9