2-{[3-(pyridin-3-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl}-N-[1-(thiophen-3-yl)propan-2-yl]acetamide

• ChemBase编号: 515100
• 分子式: C19H18N6OS2
• 平均质量: 410.51582
• 单一同位素质量: 410.09835123
• SMILES: n12c(nnc1ccc(n2)SCC(=O)NC(Cc1cscc1)C)c1cnccc1
• Canonical SMILES: CC(Cc1cscc1)NC(=O)CSc1ccc2n(n1)c(nn2)c1cccnc1
• InChI: InChI=1S/C19H18N6OS2/c1-13(9-14-6-8-27-11-14)21-17(26)12-28-18-5-4-16-22-23-19(25(16)24-18)15-3-2-7-20-10-15/h2-8,10-11,13H,9,12H2,1H3,(H,21,26)
• InChIKey: FMRUVLRKKRCWIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(pyridin-3-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl}-N-[1-(thiophen-3-yl)propan-2-yl]acetamide
• IUPAC传统名: 2-{[3-(pyridin-3-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl}-N-[1-(thiophen-3-yl)propan-2-yl]acetamide
• 别名: N-[1-methyl-2-(3-thienyl)ethyl]-2-{[3-(3-pyridinyl)[1,2,4]triazolo[4,3-b]pyridazin-6-yl]thio}acetamide

理论计算性质

JChem

• Acid pKa: 14.765258
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5070355
• LogD (pH = 7.4): 2.5157156
• Log P: 2.5158277
• 摩尔折射率: 133.8502 cm^3
• 极化性: 42.625134 Å^3
• 极化表面积: 85.07 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: 6
• 质子供体: 1
• Log P: 1.92
• LOG S: -6.05
• 极化表面积: 85.07 Å^2
• 可自由旋转的化学键: 7