ethyl 1-(2-{[3-(pyridin-3-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl}acetyl)piperidine-2-carboxylate

• ChemBase编号: 560213
• 分子式: C20H22N6O3S
• 平均质量: 426.49208
• 单一同位素质量: 426.14740959
• SMILES: n12c(nnc1ccc(n2)SCC(=O)N1C(C(=O)OCC)CCCC1)c1cnccc1
• Canonical SMILES: CCOC(=O)C1CCCCN1C(=O)CSc1ccc2n(n1)c(nn2)c1cccnc1
• InChI: InChI=1S/C20H22N6O3S/c1-2-29-20(28)15-7-3-4-11-25(15)18(27)13-30-17-9-8-16-22-23-19(26(16)24-17)14-6-5-10-21-12-14/h5-6,8-10,12,15H,2-4,7,11,13H2,1H3
• InChIKey: HHTZNKCZWBJCPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(2-{[3-(pyridin-3-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl}acetyl)piperidine-2-carboxylate
• IUPAC传统名: ethyl 1-(2-{[3-(pyridin-3-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl}acetyl)piperidine-2-carboxylate
• 别名: ethyl 1-({[3-(3-pyridinyl)[1,2,4]triazolo[4,3-b]pyridazin-6-yl]thio}acetyl)-2-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 18.650782
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.563568
• LogD (pH = 7.4): 1.5722481
• Log P: 1.5723602
• 摩尔折射率: 135.3443 cm^3
• 极化性: 43.65172 Å^3
• 极化表面积: 102.58 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 2.21
• LOG S: -4.91
• 极化表面积: 102.58 Å^2
• 可自由旋转的化学键: 5