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

• ChemBase ID: 583509
• Molecular Formular: C18H14N8O
• Molecular Mass: 358.35676
• Monoisotopic Mass: 358.12905711
• SMILES: c1(c2n(ccn2)CCc2nc(n[nH]2)c2ccncc2)c2c(non2)ccc1
• Canonical SMILES: n1ccc(cc1)c1n[nH]c(n1)CCn1ccnc1c1cccc2c1non2
• InChI: InChI=1S/C18H14N8O/c1-2-13(16-14(3-1)24-27-25-16)18-20-9-11-26(18)10-6-15-21-17(23-22-15)12-4-7-19-8-5-12/h1-5,7-9,11H,6,10H2,(H,21,22,23)
• InChIKey: KDJJCRLCPYBKHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.021797
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.0986912
• LogD (pH = 7.4): 2.4847305
• Log P: 2.494694
• Molar Refractivity: 119.8426 cm^3
• Polarizability: 38.482456 Å^3
• Polar Surface Area: 111.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.51
• LOG S: -3.1
• Polar Surface Area: 111.2 Å^2
• Rotatable Bonds: 5