1-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]-2-(1H-1,2,4-triazol-1-yl)ethan-1-one

• ChemBase ID: 384574
• Molecular Formular: C15H15FN6O
• Molecular Mass: 314.3176032
• Monoisotopic Mass: 314.12913735
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(C(=O)Cn2ncnc2)CCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCN1C(=O)Cn1cncn1
• InChI: InChI=1S/C15H15FN6O/c16-10-3-4-11-12(6-10)20-15(19-11)13-2-1-5-22(13)14(23)7-21-9-17-8-18-21/h3-4,6,8-9,13H,1-2,5,7H2,(H,19,20)
• InChIKey: CULOTRDBEANDFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]-2-(1H-1,2,4-triazol-1-yl)ethan-1-one
• IUPAC Traditional name: 1-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone
• Synonyms: 5-fluoro-2-[1-(1H-1,2,4-triazol-1-ylacetyl)-2-pyrrolidinyl]-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.467248
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5679096
• LogD (pH = 7.4): 0.6757196
• Log P: 0.6773325
• Molar Refractivity: 92.1885 cm^3
• Polarizability: 31.386045 Å^3
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.45
• LOG S: -1.88
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 3