6-fluoro-2-{[2-(pyridin-2-yl)pyrrolidin-1-yl]methyl}-1H-1,3-benzodiazole

• ChemBase ID: 559503
• Molecular Formular: C17H17FN4
• Molecular Mass: 296.3420832
• Monoisotopic Mass: 296.14372478
• SMILES: c1(nc2c([nH]1)cc(cc2)F)CN1C(c2ncccc2)CCC1
• Canonical SMILES: Fc1ccc2c(c1)[nH]c(n2)CN1CCCC1c1ccccn1
• InChI: InChI=1S/C17H17FN4/c18-12-6-7-13-15(10-12)21-17(20-13)11-22-9-3-5-16(22)14-4-1-2-8-19-14/h1-2,4,6-8,10,16H,3,5,9,11H2,(H,20,21)
• InChIKey: LJJBHDAVMKIRAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-2-{[2-(pyridin-2-yl)pyrrolidin-1-yl]methyl}-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-fluoro-2-{[2-(pyridin-2-yl)pyrrolidin-1-yl]methyl}-3H-1,3-benzodiazole
• Synonyms: 6-fluoro-2-[(2-pyridin-2-ylpyrrolidin-1-yl)methyl]-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.079757
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8624703
• LogD (pH = 7.4): 2.5971708
• Log P: 2.6227956
• Molar Refractivity: 82.2744 cm^3
• Polarizability: 32.99214 Å^3
• Polar Surface Area: 44.81 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: 2.52
• LOG S: -1.2
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 3