1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-4-{imidazo[1,2-b]pyridazin-6-yl}piperazine

• ChemBase编号: 350439
• 分子式: C17H22ClN7
• 平均质量: 359.85648
• 单一同位素质量: 359.16252142
• SMILES: c1(c(n(nc1CC)C)Cl)CN1CCN(c2nn3c(ncc3)cc2)CC1
• Canonical SMILES: CCc1nn(c(c1CN1CCN(CC1)c1ccc2n(n1)ccn2)Cl)C
• InChI: InChI=1S/C17H22ClN7/c1-3-14-13(17(18)22(2)20-14)12-23-8-10-24(11-9-23)16-5-4-15-19-6-7-25(15)21-16/h4-7H,3,8-12H2,1-2H3
• InChIKey: TXKHNBPHTMXJKS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5589864
• LogD (pH = 7.4): 2.4673424
• Log P: 2.5058882
• 摩尔折射率: 122.1061 cm^3
• 极化性: 37.22187 Å^3
• 极化表面积: 54.49 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: 4
• 质子供体: 0
• Log P: 1.23
• LOG S: -1.87
• 极化表面积: 54.49 Å^2
• 可自由旋转的化学键: 4