3-(5-{2-[2-(1-benzofuran-2-yl)-1H-imidazol-1-yl]ethyl}-1H-1,2,4-triazol-3-yl)pyridine

• ChemBase ID: 497186
• Molecular Formular: C20H16N6O
• Molecular Mass: 356.38064
• Monoisotopic Mass: 356.13855916
• SMILES: c1(c2n(ccn2)CCc2nc(n[nH]2)c2cnccc2)oc2c(c1)cccc2
• Canonical SMILES: c1ccc(cn1)c1n[nH]c(n1)CCn1ccnc1c1cc2c(o1)cccc2
• InChI: InChI=1S/C20H16N6O/c1-2-6-16-14(4-1)12-17(27-16)20-22-9-11-26(20)10-7-18-23-19(25-24-18)15-5-3-8-21-13-15/h1-6,8-9,11-13H,7,10H2,(H,23,24,25)
• InChIKey: QDIQYFZWSJSVOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-{2-[2-(1-benzofuran-2-yl)-1H-imidazol-1-yl]ethyl}-1H-1,2,4-triazol-3-yl)pyridine
• IUPAC Traditional name: 3-(5-{2-[2-(1-benzofuran-2-yl)imidazol-1-yl]ethyl}-1H-1,2,4-triazol-3-yl)pyridine
• Synonyms: 3-(5-{2-[2-(1-benzofuran-2-yl)-1H-imidazol-1-yl]ethyl}-1H-1,2,4-triazol-3-yl)pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.522344
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0309389
• LogD (pH = 7.4): 3.1195688
• Log P: 3.1240456
• Molar Refractivity: 122.4844 cm^3
• Polarizability: 40.242218 Å^3
• Polar Surface Area: 85.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.31
• LOG S: -3.77
• Polar Surface Area: 85.42 Å^2
• Rotatable Bonds: 5