N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-N-methyl-2-{[1,2,4]triazolo[4,3-b]pyridazin-6-yloxy}acetamide

• ChemBase编号: 412756
• 分子式: C15H18N6O2S
• 平均质量: 346.40742
• 单一同位素质量: 346.12119485
• SMILES: c1(nc(sc1C)C)C(N(C(=O)COc1nn2c(nnc2)cc1)C)C
• Canonical SMILES: O=C(N(C(c1nc(sc1C)C)C)C)COc1ccc2n(n1)cnn2
• InChI: InChI=1S/C15H18N6O2S/c1-9(15-10(2)24-11(3)17-15)20(4)14(22)7-23-13-6-5-12-18-16-8-21(12)19-13/h5-6,8-9H,7H2,1-4H3
• InChIKey: JHGIUISMCRVFMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-N-methyl-2-{[1,2,4]triazolo[4,3-b]pyridazin-6-yloxy}acetamide
• IUPAC传统名: N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-N-methyl-2-{[1,2,4]triazolo[4,3-b]pyridazin-6-yloxy}acetamide
• 别名: N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-N-methyl-2-([1,2,4]triazolo[4,3-b]pyridazin-6-yloxy)acetamide

理论计算性质

JChem

• Acid pKa: 16.4698
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.0467943
• LogD (pH = 7.4): 1.0500855
• Log P: 1.0501276
• 摩尔折射率: 101.7564 cm^3
• 极化性: 33.607025 Å^3
• 极化表面积: 85.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.62
• LOG S: -2.25
• 极化表面积: 85.51 Å^2
• 可自由旋转的化学键: 5