1-{imidazo[1,2-b]pyridazin-6-yl}-4-[(4-methanesulfonylphenyl)methyl]piperazine

• ChemBase编号: 320585
• 分子式: C18H21N5O2S
• 平均质量: 371.45664
• 单一同位素质量: 371.14159594
• SMILES: n1n2c(ncc2)ccc1N1CCN(Cc2ccc(S(=O)(=O)C)cc2)CC1
• Canonical SMILES: CS(=O)(=O)c1ccc(cc1)CN1CCN(CC1)c1ccc2n(n1)ccn2
• InChI: InChI=1S/C18H21N5O2S/c1-26(24,25)16-4-2-15(3-5-16)14-21-10-12-22(13-11-21)18-7-6-17-19-8-9-23(17)20-18/h2-9H,10-14H2,1H3
• InChIKey: MUNMTNBIJIGZCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{imidazo[1,2-b]pyridazin-6-yl}-4-[(4-methanesulfonylphenyl)methyl]piperazine
• IUPAC传统名: 1-{imidazo[1,2-b]pyridazin-6-yl}-4-[(4-methanesulfonylphenyl)methyl]piperazine
• 别名: 6-{4-[4-(methylsulfonyl)benzyl]piperazin-1-yl}imidazo[1,2-b]pyridazine

理论计算性质

JChem

• Acid pKa: 19.698076
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.575369
• LogD (pH = 7.4): 1.7644972
• Log P: 1.7673752
• 摩尔折射率: 113.182 cm^3
• 极化性: 39.108063 Å^3
• 极化表面积: 70.81 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: -0.32
• LOG S: -0.63
• 极化表面积: 70.81 Å^2
• 可自由旋转的化学键: 4