2-{[6-(4-cyclohexylpiperazin-1-yl)pyridazin-3-yl]oxy}-N-[1-(pyridin-3-yl)propan-2-yl]acetamide

• ChemBase编号: 399378
• 分子式: C24H34N6O2
• 平均质量: 438.56576
• 单一同位素质量: 438.27432436
• SMILES: N1(c2nnc(OCC(=O)NC(Cc3cnccc3)C)cc2)CCN(CC1)C1CCCCC1
• Canonical SMILES: CC(Cc1cccnc1)NC(=O)COc1ccc(nn1)N1CCN(CC1)C1CCCCC1
• InChI: InChI=1S/C24H34N6O2/c1-19(16-20-6-5-11-25-17-20)26-23(31)18-32-24-10-9-22(27-28-24)30-14-12-29(13-15-30)21-7-3-2-4-8-21/h5-6,9-11,17,19,21H,2-4,7-8,12-16,18H2,1H3,(H,26,31)
• InChIKey: SQDHNZILOCKPMF-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-[1-(pyridin-3-yl)propan-2-yl]acetamide
• IUPAC传统名: 2-{[6-(4-cyclohexylpiperazin-1-yl)pyridazin-3-yl]oxy}-N-[1-(pyridin-3-yl)propan-2-yl]acetamide
• 别名: 2-{[6-(4-cyclohexyl-1-piperazinyl)-3-pyridazinyl]oxy}-N-[1-methyl-2-(3-pyridinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.379227
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.3383506
• LogD (pH = 7.4): 1.4927794
• Log P: 2.6682348
• 摩尔折射率: 126.7805 cm^3
• 极化性: 47.962505 Å^3
• 极化表面积: 83.48 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.55
• LOG S: -4.45
• 极化表面积: 83.48 Å^2
• 可自由旋转的化学键: 8