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

• ChemBase ID: 612103
• Molecular Formular: C17H17FN4
• Molecular Mass: 296.3420832
• Monoisotopic Mass: 296.14372478
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(Cc2cnccc2)CCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCN1Cc1cccnc1
• InChI: InChI=1S/C17H17FN4/c18-13-5-6-14-15(9-13)21-17(20-14)16-4-2-8-22(16)11-12-3-1-7-19-10-12/h1,3,5-7,9-10,16H,2,4,8,11H2,(H,20,21)
• InChIKey: JELJKPQZQBQLPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.477273
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1194943
• LogD (pH = 7.4): 2.4191127
• Log P: 2.5413237
• Molar Refractivity: 82.7966 cm^3
• Polarizability: 32.991077 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: 1.85
• LOG S: -0.63
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 3