ethyl[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)ethyl](1H-imidazol-2-ylmethyl)amine

• ChemBase ID: 393903
• Molecular Formular: C15H18FN5
• Molecular Mass: 287.3353232
• Monoisotopic Mass: 287.15462382
• SMILES: n1c([nH]c2c1cc(cc2)F)CCN(Cc1ncc[nH]1)CC
• Canonical SMILES: CCN(Cc1ncc[nH]1)CCc1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C15H18FN5/c1-2-21(10-15-17-6-7-18-15)8-5-14-19-12-4-3-11(16)9-13(12)20-14/h3-4,6-7,9H,2,5,8,10H2,1H3,(H,17,18)(H,19,20)
• InChIKey: IDBRWVJVXVQHHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)ethyl](1H-imidazol-2-ylmethyl)amine
• IUPAC Traditional name: ethyl[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)ethyl](1H-imidazol-2-ylmethyl)amine
• Synonyms: N-ethyl-2-(5-fluoro-1H-benzimidazol-2-yl)-N-(1H-imidazol-2-ylmethyl)ethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.260185
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.29480097
• LogD (pH = 7.4): 1.404961
• Log P: 1.6897594
• Molar Refractivity: 79.397 cm^3
• Polarizability: 31.352314 Å^3
• Polar Surface Area: 60.6 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: 1.84
• LOG S: -1.86
• Polar Surface Area: 60.6 Å^2
• Rotatable Bonds: 6