3-{1-[3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propyl]-1H-imidazol-2-yl}benzonitrile

• ChemBase ID: 698387
• Molecular Formular: C20H16FN5
• Molecular Mass: 345.3729432
• Monoisotopic Mass: 345.13897376
• SMILES: c1(n(ccn1)CCCc1nc2c([nH]1)ccc(c2)F)c1cc(C#N)ccc1
• Canonical SMILES: N#Cc1cccc(c1)c1nccn1CCCc1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C20H16FN5/c21-16-6-7-17-18(12-16)25-19(24-17)5-2-9-26-10-8-23-20(26)15-4-1-3-14(11-15)13-22/h1,3-4,6-8,10-12H,2,5,9H2,(H,24,25)
• InChIKey: XOTCCNMIYFNUIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propyl]-1H-imidazol-2-yl}benzonitrile
• IUPAC Traditional name: 3-{1-[3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propyl]imidazol-2-yl}benzonitrile
• Synonyms: 3-{1-[3-(5-fluoro-1H-benzimidazol-2-yl)propyl]-1H-imidazol-2-yl}benzonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.615016
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4424465
• LogD (pH = 7.4): 3.6672502
• Log P: 3.711592
• Molar Refractivity: 107.2536 cm^3
• Polarizability: 38.16527 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: 3.15
• LOG S: -4.67
• Polar Surface Area: 70.29 Å^2
• Rotatable Bonds: 5