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

• ChemBase编号: 753916
• 分子式: C16H14N6O2S
• 平均质量: 354.38636
• 单一同位素质量: 354.08989472
• SMILES: n12c(nnc2)ccc(n1)OCC(=O)N(Cc1nc2c(s1)cccc2)C
• Canonical SMILES: O=C(N(Cc1nc2c(s1)cccc2)C)COc1ccc2n(n1)cnn2
• InChI: InChI=1S/C16H14N6O2S/c1-21(8-15-18-11-4-2-3-5-12(11)25-15)16(23)9-24-14-7-6-13-19-17-10-22(13)20-14/h2-7,10H,8-9H2,1H3
• InChIKey: BLKSNZPCDOIAPU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.49071
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.1854663
• LogD (pH = 7.4): 1.1855643
• Log P: 1.1855656
• 摩尔折射率: 103.477 cm^3
• 极化性: 35.692013 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: 0.83
• LOG S: -3.6
• 极化表面积: 85.51 Å^2
• 可自由旋转的化学键: 5