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

• ChemBase ID: 399899
• Molecular Formular: C18H17FN4O
• Molecular Mass: 324.3521832
• Monoisotopic Mass: 324.1386394
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(C(=O)Cc2cnccc2)CCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCN1C(=O)Cc1cccnc1
• InChI: InChI=1S/C18H17FN4O/c19-13-5-6-14-15(10-13)22-18(21-14)16-4-2-8-23(16)17(24)9-12-3-1-7-20-11-12/h1,3,5-7,10-11,16H,2,4,8-9H2,(H,21,22)
• InChIKey: VXHOBIOYDXOPQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.467266
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6878289
• LogD (pH = 7.4): 1.8753275
• Log P: 1.8780847
• Molar Refractivity: 87.1771 cm^3
• Polarizability: 34.513947 Å^3
• Polar Surface Area: 61.88 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: 1.5
• LOG S: -1.55
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3