1-(4-cyano-2-fluorophenyl)-3-[3-(2-ethyl-1H-imidazol-1-yl)propyl]urea

• ChemBase ID: 547131
• Molecular Formular: C16H18FN5O
• Molecular Mass: 315.3454232
• Monoisotopic Mass: 315.14953844
• SMILES: n1(c(ncc1)CC)CCCNC(=O)Nc1c(cc(C#N)cc1)F
• Canonical SMILES: CCc1nccn1CCCNC(=O)Nc1ccc(cc1F)C#N
• InChI: InChI=1S/C16H18FN5O/c1-2-15-19-7-9-22(15)8-3-6-20-16(23)21-14-5-4-12(11-18)10-13(14)17/h4-5,7,9-10H,2-3,6,8H2,1H3,(H2,20,21,23)
• InChIKey: YELXGLHDSBQSPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-cyano-2-fluorophenyl)-3-[3-(2-ethyl-1H-imidazol-1-yl)propyl]urea
• IUPAC Traditional name: 1-(4-cyano-2-fluorophenyl)-3-[3-(2-ethylimidazol-1-yl)propyl]urea
• Synonyms: N-(4-cyano-2-fluorophenyl)-N'-[3-(2-ethyl-1H-imidazol-1-yl)propyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.42998
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.8958992
• LogD (pH = 7.4): 1.6923085
• Log P: 1.890372
• Molar Refractivity: 86.3059 cm^3
• Polarizability: 31.574358 Å^3
• Polar Surface Area: 82.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.47
• LOG S: -3.02
• Polar Surface Area: 82.74 Å^2
• Rotatable Bonds: 6