2-(2H-1,2,3-benzotriazol-2-yl)-1-(4-{imidazo[1,2-b]pyridazin-6-yl}piperazin-1-yl)ethan-1-one

• ChemBase ID: 430139
• Molecular Formular: C18H18N8O
• Molecular Mass: 362.38852
• Monoisotopic Mass: 362.16035724
• SMILES: n1(nc2c(n1)cccc2)CC(=O)N1CCN(c2nn3c(ncc3)cc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccc2n(n1)ccn2)Cn1nc2c(n1)cccc2
• InChI: InChI=1S/C18H18N8O/c27-18(13-26-20-14-3-1-2-4-15(14)21-26)24-11-9-23(10-12-24)17-6-5-16-19-7-8-25(16)22-17/h1-8H,9-13H2
• InChIKey: KAAYEEZTESUZSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,2,3-benzotriazol-2-yl)-1-(4-{imidazo[1,2-b]pyridazin-6-yl}piperazin-1-yl)ethan-1-one
• IUPAC Traditional name: 2-(1,2,3-benzotriazol-2-yl)-1-(4-{imidazo[1,2-b]pyridazin-6-yl}piperazin-1-yl)ethanone
• Synonyms: 2-[2-(4-imidazo[1,2-b]pyridazin-6-ylpiperazin-1-yl)-2-oxoethyl]-2H-1,2,3-benzotriazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.5778358
• LogD (pH = 7.4): 1.6168743
• Log P: 1.6174002
• Molar Refractivity: 121.8741 cm^3
• Polarizability: 38.092297 Å^3
• Polar Surface Area: 84.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.78
• LOG S: -3.62
• Polar Surface Area: 84.45 Å^2
• Rotatable Bonds: 3