ethyl 2-[1-(2-{[3-(pyridin-3-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl}acetamido)cyclohexyl]acetate

• ChemBase编号: 601851
• 分子式: C22H26N6O3S
• 平均质量: 454.54524
• 单一同位素质量: 454.17870972
• SMILES: n12c(nnc1ccc(n2)SCC(=O)NC1(CC(=O)OCC)CCCCC1)c1cnccc1
• Canonical SMILES: CCOC(=O)CC1(CCCCC1)NC(=O)CSc1ccc2n(n1)c(nn2)c1cccnc1
• InChI: InChI=1S/C22H26N6O3S/c1-2-31-20(30)13-22(10-4-3-5-11-22)24-18(29)15-32-19-9-8-17-25-26-21(28(17)27-19)16-7-6-12-23-14-16/h6-9,12,14H,2-5,10-11,13,15H2,1H3,(H,24,29)
• InChIKey: JVBCBPVPUXENEZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.762807
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.2376215
• LogD (pH = 7.4): 2.2463017
• Log P: 2.2464137
• 摩尔折射率: 144.1635 cm^3
• 极化性: 47.323025 Å^3
• 极化表面积: 111.37 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: 8
• 质子供体: 1
• Log P: 2.98
• LOG S: -6.81
• 极化表面积: 111.37 Å^2
• 可自由旋转的化学键: 7