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

• ChemBase ID: 544568
• Molecular Formular: C18H19FN4
• Molecular Mass: 310.3686632
• Monoisotopic Mass: 310.15937485
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(CCc2ncccc2)CCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCN1CCc1ccccn1
• InChI: InChI=1S/C18H19FN4/c19-13-6-7-15-16(12-13)22-18(21-15)17-5-3-10-23(17)11-8-14-4-1-2-9-20-14/h1-2,4,6-7,9,12,17H,3,5,8,10-11H2,(H,21,22)
• InChIKey: OEDPVZXAVOQVAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.477583
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.585104
• LogD (pH = 7.4): 2.3166254
• Log P: 2.8598082
• Molar Refractivity: 86.9738 cm^3
• Polarizability: 34.76052 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.33
• LOG S: -1.15
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 4