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

• ChemBase ID: 791084
• Molecular Formular: C18H12N4O
• Molecular Mass: 300.31408
• Monoisotopic Mass: 300.10111102
• SMILES: c1(c2c(c3oc4c(c3)cccc4)n[nH]c2)nc2c([nH]1)cccc2
• Canonical SMILES: [nH]1cc(c(n1)c1cc2c(o1)cccc2)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C18H12N4O/c1-4-8-15-11(5-1)9-16(23-15)17-12(10-19-22-17)18-20-13-6-2-3-7-14(13)21-18/h1-10H,(H,19,22)(H,20,21)
• InChIKey: KADUDORKGKLCGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.731898
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.6491961
• LogD (pH = 7.4): 3.6997867
• Log P: 3.7006586
• Molar Refractivity: 97.2403 cm^3
• Polarizability: 37.249977 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: 3.97
• LOG S: -5.89
• Polar Surface Area: 70.5 Å^2
• Rotatable Bonds: 2