5-[3-(pyridin-2-yl)azetidine-1-carbonyl]-2-(trifluoromethyl)-1H-1,3-benzodiazole

• ChemBase ID: 853745
• Molecular Formular: C17H13F3N4O
• Molecular Mass: 346.3065296
• Monoisotopic Mass: 346.10414572
• SMILES: c1(nc2c([nH]1)ccc(C(=O)N1CC(C1)c1ncccc1)c2)C(F)(F)F
• Canonical SMILES: O=C(c1ccc2c(c1)nc([nH]2)C(F)(F)F)N1CC(C1)c1ccccn1
• InChI: InChI=1S/C17H13F3N4O/c18-17(19,20)16-22-13-5-4-10(7-14(13)23-16)15(25)24-8-11(9-24)12-3-1-2-6-21-12/h1-7,11H,8-9H2,(H,22,23)
• InChIKey: MMPHIAIVYABRAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(pyridin-2-yl)azetidine-1-carbonyl]-2-(trifluoromethyl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-[3-(pyridin-2-yl)azetidine-1-carbonyl]-2-(trifluoromethyl)-1H-1,3-benzodiazole
• Synonyms: 5-[(3-pyridin-2-ylazetidin-1-yl)carbonyl]-2-(trifluoromethyl)-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.734798
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3856106
• LogD (pH = 7.4): 2.4013474
• Log P: 2.4189672
• Molar Refractivity: 84.012 cm^3
• Polarizability: 32.024 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: 0.65
• LOG S: -0.98
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3