2-[3-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]-5-fluoro-1H-1,3-benzodiazole

• ChemBase ID: 658994
• Molecular Formular: C18H11FN4O
• Molecular Mass: 318.3045432
• Monoisotopic Mass: 318.09168921
• SMILES: c1(c2c(c3oc4c(c3)cccc4)n[nH]c2)nc2c([nH]1)ccc(c2)F
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)c1c[nH]nc1c1cc2c(o1)cccc2
• InChI: InChI=1S/C18H11FN4O/c19-11-5-6-13-14(8-11)22-18(21-13)12-9-20-23-17(12)16-7-10-3-1-2-4-15(10)24-16/h1-9H,(H,20,23)(H,21,22)
• InChIKey: COVPIRCBHKIPNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]-5-fluoro-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-[3-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]-5-fluoro-1H-1,3-benzodiazole
• Synonyms: 2-[3-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]-5-fluoro-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.795033
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.790968
• LogD (pH = 7.4): 3.8424993
• Log P: 3.8433604
• Molar Refractivity: 97.4567 cm^3
• Polarizability: 36.77771 Å^3
• Polar Surface Area: 70.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.17
• LOG S: -6.19
• Polar Surface Area: 70.5 Å^2
• Rotatable Bonds: 2