5-fluoro-2-[1-(1H-1,2,3-triazole-5-carbonyl)pyrrolidin-2-yl]-1H-1,3-benzodiazole

• ChemBase ID: 392787
• Molecular Formular: C14H13FN6O
• Molecular Mass: 300.2910232
• Monoisotopic Mass: 300.11348729
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(C(=O)c2[nH]nnc2)CCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCN1C(=O)c1cnn[nH]1
• InChI: InChI=1S/C14H13FN6O/c15-8-3-4-9-10(6-8)18-13(17-9)12-2-1-5-21(12)14(22)11-7-16-20-19-11/h3-4,6-7,12H,1-2,5H2,(H,17,18)(H,16,19,20)
• InChIKey: GIVTXNGWWYINEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-2-[1-(1H-1,2,3-triazole-5-carbonyl)pyrrolidin-2-yl]-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-fluoro-2-[1-(3H-1,2,3-triazole-4-carbonyl)pyrrolidin-2-yl]-1H-1,3-benzodiazole
• Synonyms: 5-fluoro-2-[1-(1H-1,2,3-triazol-5-ylcarbonyl)-2-pyrrolidinyl]-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.150819
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.759024
• LogD (pH = 7.4): -0.17840126
• Log P: 0.68415284
• Molar Refractivity: 77.2045 cm^3
• Polarizability: 29.361217 Å^3
• Polar Surface Area: 90.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.05
• LOG S: -2.66
• Polar Surface Area: 90.56 Å^2
• Rotatable Bonds: 2