3-(1-benzofuran-2-yl)-1-benzyl-4-(1H-imidazol-2-yl)-1H-pyrazole

• ChemBase ID: 646813
• Molecular Formular: C21H16N4O
• Molecular Mass: 340.37794
• Monoisotopic Mass: 340.13241115
• SMILES: c1(c(c2oc3c(c2)cccc3)nn(c1)Cc1ccccc1)c1ncc[nH]1
• Canonical SMILES: c1ccc(cc1)Cn1cc(c(n1)c1cc2c(o1)cccc2)c1ncc[nH]1
• InChI: InChI=1S/C21H16N4O/c1-2-6-15(7-3-1)13-25-14-17(21-22-10-11-23-21)20(24-25)19-12-16-8-4-5-9-18(16)26-19/h1-12,14H,13H2,(H,22,23)
• InChIKey: XNLHZFCPNOVSNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-benzofuran-2-yl)-1-benzyl-4-(1H-imidazol-2-yl)-1H-pyrazole
• IUPAC Traditional name: 3-(1-benzofuran-2-yl)-1-benzyl-4-(1H-imidazol-2-yl)pyrazole
• Synonyms: 3-(1-benzofuran-2-yl)-1-benzyl-4-(1H-imidazol-2-yl)-1H-pyrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.923582
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.753525
• LogD (pH = 7.4): 4.1349745
• Log P: 4.144079
• Molar Refractivity: 121.1132 cm^3
• Polarizability: 41.03841 Å^3
• Polar Surface Area: 59.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.07
• LOG S: -5.16
• Polar Surface Area: 59.64 Å^2
• Rotatable Bonds: 4