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

• ChemBase编号: 571819
• 分子式: C15H20N8
• 平均质量: 312.3729
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-4-{imidazo[1,2-b]pyridazin-6-yl}piperazine
• IUPAC传统名: 1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-4-{imidazo[1,2-b]pyridazin-6-yl}piperazine
• 别名: 6-{4-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperazin-1-yl}imidazo[1,2-b]pyridazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.7937479
• LogD (pH = 7.4): 1.0931579
• Log P: 1.0983815
• 摩尔折射率: 111.3315 cm^3
• 极化性: 32.66974 Å^3
• 极化表面积: 67.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.04
• LOG S: -1.75
• 极化表面积: 67.38 Å^2
• 可自由旋转的化学键: 4