1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-4-{imidazo[1,2-b]pyridazin-6-yl}piperazine

• ChemBase ID: 571819
• Molecular Formular: C15H20N8
• Molecular Mass: 312.3729
• Monoisotopic Mass: 312.18109268
• SMILES: n1n2c(ncc2)ccc1N1CCN(Cc2ncnn2CC)CC1
• Canonical SMILES: CCn1ncnc1CN1CCN(CC1)c1ccc2n(n1)ccn2
• InChI: InChI=1S/C15H20N8/c1-2-22-15(17-12-18-22)11-20-7-9-21(10-8-20)14-4-3-13-16-5-6-23(13)19-14/h3-6,12H,2,7-11H2,1H3
• InChIKey: PTQGGHIUTMYWIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-4-{imidazo[1,2-b]pyridazin-6-yl}piperazine
• IUPAC Traditional name: 1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-4-{imidazo[1,2-b]pyridazin-6-yl}piperazine
• Synonyms: 6-{4-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperazin-1-yl}imidazo[1,2-b]pyridazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.7937479
• LogD (pH = 7.4): 1.0931579
• Log P: 1.0983815
• Molar Refractivity: 111.3315 cm^3
• Polarizability: 32.66974 Å^3
• Polar Surface Area: 67.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.04
• LOG S: -1.75
• Polar Surface Area: 67.38 Å^2
• Rotatable Bonds: 4