5-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidine-1-carbonyl]-1H-1,2,3-benzotriazole

• ChemBase ID: 380095
• Molecular Formular: C18H15FN6O
• Molecular Mass: 350.3497032
• Monoisotopic Mass: 350.12913735
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(C(=O)c2cc3nn[nH]c3cc2)CCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCN1C(=O)c1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C18H15FN6O/c19-11-4-6-12-14(9-11)21-17(20-12)16-2-1-7-25(16)18(26)10-3-5-13-15(8-10)23-24-22-13/h3-6,8-9,16H,1-2,7H2,(H,20,21)(H,22,23,24)
• InChIKey: ZUUKQWVWEZAIIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidine-1-carbonyl]-1H-1,2,3-benzotriazole
• IUPAC Traditional name: 5-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidine-1-carbonyl]-1H-1,2,3-benzotriazole
• Synonyms: 5-{[2-(5-fluoro-1H-benzimidazol-2-yl)-1-pyrrolidinyl]carbonyl}-1H-1,2,3-benzotriazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.2021475
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3336205
• LogD (pH = 7.4): 2.380088
• Log P: 2.443628
• Molar Refractivity: 93.2827 cm^3
• Polarizability: 36.801033 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: 1.5
• LOG S: -4.15
• Polar Surface Area: 90.56 Å^2
• Rotatable Bonds: 2