2-(2-{2-[5-(1H-pyrazol-3-yl)furan-2-yl]-1H-imidazol-1-yl}ethyl)-1H-1,3-benzodiazole

• ChemBase ID: 447832
• Molecular Formular: C19H16N6O
• Molecular Mass: 344.36994
• Monoisotopic Mass: 344.13855916
• SMILES: c1(c2oc(c3n[nH]cc3)cc2)n(ccn1)CCc1nc2c([nH]1)cccc2
• Canonical SMILES: c1[nH]nc(c1)c1ccc(o1)c1nccn1CCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C19H16N6O/c1-2-4-14-13(3-1)22-18(23-14)8-11-25-12-10-20-19(25)17-6-5-16(26-17)15-7-9-21-24-15/h1-7,9-10,12H,8,11H2,(H,21,24)(H,22,23)
• InChIKey: NLHHVSHSDXIPRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{2-[5-(1H-pyrazol-3-yl)furan-2-yl]-1H-imidazol-1-yl}ethyl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-(2-{2-[5-(1H-pyrazol-3-yl)furan-2-yl]imidazol-1-yl}ethyl)-1H-1,3-benzodiazole
• Synonyms: 2-(2-{2-[5-(1H-pyrazol-3-yl)-2-furyl]-1H-imidazol-1-yl}ethyl)-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.354173
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.047391
• LogD (pH = 7.4): 2.72182
• Log P: 2.74164
• Molar Refractivity: 107.2806 cm^3
• Polarizability: 39.52352 Å^3
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.04
• LOG S: -3.45
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 5