2-{[6-(4-cyclohexylpiperazin-1-yl)pyridazin-3-yl]oxy}-N-[(2,5-dimethoxyphenyl)methyl]acetamide

• ChemBase编号: 525921
• 分子式: C25H35N5O4
• 平均质量: 469.5765
• 单一同位素质量: 469.26890463
• SMILES: N1(c2nnc(OCC(=O)NCc3c(ccc(c3)OC)OC)cc2)CCN(CC1)C1CCCCC1
• Canonical SMILES: COc1ccc(cc1CNC(=O)COc1ccc(nn1)N1CCN(CC1)C1CCCCC1)OC
• InChI: InChI=1S/C25H35N5O4/c1-32-21-8-9-22(33-2)19(16-21)17-26-24(31)18-34-25-11-10-23(27-28-25)30-14-12-29(13-15-30)20-6-4-3-5-7-20/h8-11,16,20H,3-7,12-15,17-18H2,1-2H3,(H,26,31)
• InChIKey: NXFAARITZOXLQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[6-(4-cyclohexylpiperazin-1-yl)pyridazin-3-yl]oxy}-N-[(2,5-dimethoxyphenyl)methyl]acetamide
• IUPAC传统名: 2-{[6-(4-cyclohexylpiperazin-1-yl)pyridazin-3-yl]oxy}-N-[(2,5-dimethoxyphenyl)methyl]acetamide
• 别名: 2-{[6-(4-cyclohexyl-1-piperazinyl)-3-pyridazinyl]oxy}-N-(2,5-dimethoxybenzyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.371209
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -0.050708573
• LogD (pH = 7.4): 1.6911728
• Log P: 2.8653286
• 摩尔折射率: 132.69 cm^3
• 极化性: 50.224106 Å^3
• 极化表面积: 89.05 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.53
• LOG S: -4.52
• 极化表面积: 89.05 Å^2
• 可自由旋转的化学键: 7