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

• ChemBase编号: 592375
• 分子式: C19H16N6OS
• 平均质量: 376.43494
• 单一同位素质量: 376.11063016
• SMILES: n12c(nnc1ccc(n2)SCC(=O)NCc1ccccc1)c1cnccc1
• Canonical SMILES: O=C(CSc1ccc2n(n1)c(nn2)c1cccnc1)NCc1ccccc1
• InChI: InChI=1S/C19H16N6OS/c26-17(21-11-14-5-2-1-3-6-14)13-27-18-9-8-16-22-23-19(25(16)24-18)15-7-4-10-20-12-15/h1-10,12H,11,13H2,(H,21,26)
• InChIKey: DVQWAHLVEQYUNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-2-{[3-(pyridin-3-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl}acetamide
• IUPAC传统名: N-benzyl-2-{[3-(pyridin-3-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl}acetamide
• 别名: N-benzyl-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: 14.743021
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0213573
• LogD (pH = 7.4): 2.0300374
• Log P: 2.0301495
• 摩尔折射率: 127.5706 cm^3
• 极化性: 40.277374 Å^3
• 极化表面积: 85.07 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: 6
• 质子供体: 1
• Log P: 1.75
• LOG S: -5.74
• 极化表面积: 85.07 Å^2
• 可自由旋转的化学键: 6