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

• ChemBase编号: 430235
• 分子式: C21H17N7OS2
• 平均质量: 447.53598
• 单一同位素质量: 447.0936002
• SMILES: n12c(nnc1ccc(n2)SCC(=O)N(Cc1nc2c(s1)cccc2)C)c1cnccc1
• Canonical SMILES: O=C(N(Cc1nc2c(s1)cccc2)C)CSc1ccc2n(n1)c(nn2)c1cccnc1
• InChI: InChI=1S/C21H17N7OS2/c1-27(12-19-23-15-6-2-3-7-16(15)31-19)20(29)13-30-18-9-8-17-24-25-21(28(17)26-18)14-5-4-10-22-11-14/h2-11H,12-13H2,1H3
• InChIKey: VGDXBNXKULDMHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-{[3-(pyridin-3-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl}acetamide
• IUPAC传统名: N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-{[3-(pyridin-3-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl}acetamide
• 别名: N-(1,3-benzothiazol-2-ylmethyl)-N-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: 18.75151
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.458375
• LogD (pH = 7.4): 2.4671052
• Log P: 2.467218
• 摩尔折射率: 142.865 cm^3
• 极化性: 47.41682 Å^3
• 极化表面积: 89.17 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: 7
• 质子供体: 0
• Log P: 1.94
• LOG S: -4.99
• 极化表面积: 89.17 Å^2
• 可自由旋转的化学键: 6