5-[2-(2-butyl-1H-imidazol-4-yl)-1H-imidazol-1-yl]-2-fluorobenzonitrile

• ChemBase ID: 550460
• Molecular Formular: C17H16FN5
• Molecular Mass: 309.3408432
• Monoisotopic Mass: 309.13897376
• SMILES: c1(c2n(c3cc(C#N)c(cc3)F)ccn2)nc([nH]c1)CCCC
• Canonical SMILES: CCCCc1[nH]cc(n1)c1nccn1c1ccc(c(c1)C#N)F
• InChI: InChI=1S/C17H16FN5/c1-2-3-4-16-21-11-15(22-16)17-20-7-8-23(17)13-5-6-14(18)12(9-13)10-19/h5-9,11H,2-4H2,1H3,(H,21,22)
• InChIKey: QXIIXAQJKZAUCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(2-butyl-1H-imidazol-4-yl)-1H-imidazol-1-yl]-2-fluorobenzonitrile
• IUPAC Traditional name: 5-[2-(2-butyl-1H-imidazol-4-yl)imidazol-1-yl]-2-fluorobenzonitrile
• Synonyms: 5-(2'-butyl-1H,1'H-2,4'-biimidazol-1-yl)-2-fluorobenzonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.593209
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4308593
• LogD (pH = 7.4): 3.7343454
• Log P: 3.7400968
• Molar Refractivity: 105.8984 cm^3
• Polarizability: 33.27299 Å^3
• Polar Surface Area: 70.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.66
• LOG S: -4.85
• Polar Surface Area: 70.29 Å^2
• Rotatable Bonds: 5