N-[(4-phenyl-1,3-thiazol-5-yl)methyl]-2-{[3-(pyridin-3-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl}acetamide

• ChemBase编号: 368168
• 分子式: C22H17N7OS2
• 平均质量: 459.54668
• 单一同位素质量: 459.0936002
• SMILES: n12c(nnc1ccc(n2)SCC(=O)NCc1c(ncs1)c1ccccc1)c1cnccc1
• Canonical SMILES: O=C(NCc1scnc1c1ccccc1)CSc1ccc2n(n1)c(nn2)c1cccnc1
• InChI: InChI=1S/C22H17N7OS2/c30-19(24-12-17-21(25-14-32-17)15-5-2-1-3-6-15)13-31-20-9-8-18-26-27-22(29(18)28-20)16-7-4-10-23-11-16/h1-11,14H,12-13H2,(H,24,30)
• InChIKey: PKNWRKCAGATRAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-phenyl-1,3-thiazol-5-yl)methyl]-2-{[3-(pyridin-3-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl}acetamide
• IUPAC传统名: N-[(4-phenyl-1,3-thiazol-5-yl)methyl]-2-{[3-(pyridin-3-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl}acetamide
• 别名: N-[(4-phenyl-1,3-thiazol-5-yl)methyl]-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: 14.600472
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.845635
• LogD (pH = 7.4): 2.8543448
• Log P: 2.8544574
• 摩尔折射率: 147.3273 cm^3
• 极化性: 49.000034 Å^3
• 极化表面积: 97.96 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: 7
• 质子供体: 1
• Log P: 1.89
• LOG S: -7.89
• 极化表面积: 97.96 Å^2
• 可自由旋转的化学键: 7