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

• ChemBase编号: 579778
• 分子式: C18H16N6O2S
• 平均质量: 380.42364
• 单一同位素质量: 380.10554478
• SMILES: n12c(nnc2)ccc(n1)OCC(=O)N(Cc1nc(sc1)c1ccccc1)C
• Canonical SMILES: O=C(N(Cc1csc(n1)c1ccccc1)C)COc1ccc2n(n1)cnn2
• InChI: InChI=1S/C18H16N6O2S/c1-23(9-14-11-27-18(20-14)13-5-3-2-4-6-13)17(25)10-26-16-8-7-15-21-19-12-24(15)22-16/h2-8,11-12H,9-10H2,1H3
• InChIKey: FETDCFXVAWTNIO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.498287
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.7370517
• LogD (pH = 7.4): 1.7372061
• Log P: 1.7372081
• 摩尔折射率: 122.8671 cm^3
• 极化性: 38.447052 Å^3
• 极化表面积: 85.51 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: 0
• Log P: 1.17
• LOG S: -2.97
• 极化表面积: 85.51 Å^2
• 可自由旋转的化学键: 6