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

• ChemBase编号: 322955
• 分子式: C19H20N6O3S
• 平均质量: 412.4655
• 单一同位素质量: 412.13175953
• SMILES: n12c(nnc1ccc(n2)SCC(=O)N1C(C(=O)OC)CCCC1)c1cnccc1
• Canonical SMILES: COC(=O)C1CCCCN1C(=O)CSc1ccc2n(n1)c(nn2)c1cccnc1
• InChI: InChI=1S/C19H20N6O3S/c1-28-19(27)14-6-2-3-10-24(14)17(26)12-29-16-8-7-15-21-22-18(25(15)23-16)13-5-4-9-20-11-13/h4-5,7-9,11,14H,2-3,6,10,12H2,1H3
• InChIKey: JGASIRRONJYGJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 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: methyl 1-(2-{[3-(pyridin-3-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl}acetyl)piperidine-2-carboxylate
• 别名: methyl 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: 18.650784
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.20676
• LogD (pH = 7.4): 1.2154402
• Log P: 1.2155522
• 摩尔折射率: 130.5957 cm^3
• 极化性: 41.817333 Å^3
• 极化表面积: 102.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 1.68
• LOG S: -4.27
• 极化表面积: 102.58 Å^2
• 可自由旋转的化学键: 5