5-(4-{imidazo[1,2-b]pyridazin-6-yl}piperazine-1-carbonyl)-1H-1,2,3-benzotriazole

• ChemBase ID: 692722
• Molecular Formular: C17H16N8O
• Molecular Mass: 348.36194
• Monoisotopic Mass: 348.14470717
• SMILES: n1n2c(ncc2)ccc1N1CCN(C(=O)c2cc3nn[nH]c3cc2)CC1
• Canonical SMILES: O=C(c1ccc2c(c1)nn[nH]2)N1CCN(CC1)c1ccc2n(n1)ccn2
• InChI: InChI=1S/C17H16N8O/c26-17(12-1-2-13-14(11-12)20-22-19-13)24-9-7-23(8-10-24)16-4-3-15-18-5-6-25(15)21-16/h1-6,11H,7-10H2,(H,19,20,22)
• InChIKey: PNDZJRSOHCRTJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-{imidazo[1,2-b]pyridazin-6-yl}piperazine-1-carbonyl)-1H-1,2,3-benzotriazole
• IUPAC Traditional name: 5-(4-{imidazo[1,2-b]pyridazin-6-yl}piperazine-1-carbonyl)-1H-1,2,3-benzotriazole
• Synonyms: 5-[(4-imidazo[1,2-b]pyridazin-6-ylpiperazin-1-yl)carbonyl]-1H-1,2,3-benzotriazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.206216
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.5713011
• LogD (pH = 7.4): 1.5497701
• Log P: 1.6116987
• Molar Refractivity: 107.5076 cm^3
• Polarizability: 36.047264 Å^3
• Polar Surface Area: 95.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.71
• LOG S: -3.55
• Polar Surface Area: 95.31 Å^2
• Rotatable Bonds: 2