1-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]-2-(1H-imidazol-1-yl)ethan-1-one

• ChemBase ID: 533997
• Molecular Formular: C16H16FN5O
• Molecular Mass: 313.3295432
• Monoisotopic Mass: 313.13388838
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(C(=O)Cn2cncc2)CCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCN1C(=O)Cn1cncc1
• InChI: InChI=1S/C16H16FN5O/c17-11-3-4-12-13(8-11)20-16(19-12)14-2-1-6-22(14)15(23)9-21-7-5-18-10-21/h3-5,7-8,10,14H,1-2,6,9H2,(H,19,20)
• InChIKey: FWLGXNRYCWYFLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]-2-(1H-imidazol-1-yl)ethan-1-one
• IUPAC Traditional name: 1-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]-2-(imidazol-1-yl)ethanone
• Synonyms: 5-fluoro-2-[1-(1H-imidazol-1-ylacetyl)-2-pyrrolidinyl]-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.467256
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.4081699
• LogD (pH = 7.4): 0.9802114
• Log P: 1.0411981
• Molar Refractivity: 81.9625 cm^3
• Polarizability: 32.24626 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.1
• LOG S: -2.42
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 3