2-{[6-(4-cyclohexylpiperazin-1-yl)pyridazin-3-yl]oxy}-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}acetamide

• ChemBase编号: 440119
• 分子式: C22H33N7O2S
• 平均质量: 459.60812
• 单一同位素质量: 459.24164433
• SMILES: c1(n(ccn1)C)SCCNC(=O)COc1nnc(N2CCN(CC2)C2CCCCC2)cc1
• Canonical SMILES: O=C(COc1ccc(nn1)N1CCN(CC1)C1CCCCC1)NCCSc1nccn1C
• InChI: InChI=1S/C22H33N7O2S/c1-27-11-9-24-22(27)32-16-10-23-20(30)17-31-21-8-7-19(25-26-21)29-14-12-28(13-15-29)18-5-3-2-4-6-18/h7-9,11,18H,2-6,10,12-17H2,1H3,(H,23,30)
• InChIKey: MCZPMLUZCJYXKT-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-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}acetamide
• IUPAC传统名: 2-{[6-(4-cyclohexylpiperazin-1-yl)pyridazin-3-yl]oxy}-N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}acetamide
• 别名: 2-{[6-(4-cyclohexyl-1-piperazinyl)-3-pyridazinyl]oxy}-N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.407516
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.6777714
• LogD (pH = 7.4): 1.2388645
• Log P: 2.4159067
• 摩尔折射率: 129.5269 cm^3
• 极化性: 48.682964 Å^3
• 极化表面积: 88.41 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: 1.78
• LOG S: -5.38
• 极化表面积: 88.41 Å^2
• 可自由旋转的化学键: 9