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

• ChemBase编号: 452308
• 分子式: C16H14N6OS3
• 平均质量: 402.51696
• 单一同位素质量: 402.0391221
• SMILES: n12c(nnc2C)ccc(n1)SCC(=O)NCc1nc(sc1)c1sccc1
• Canonical SMILES: O=C(CSc1ccc2n(n1)c(C)nn2)NCc1csc(n1)c1cccs1
• InChI: InChI=1S/C16H14N6OS3/c1-10-19-20-13-4-5-15(21-22(10)13)25-9-14(23)17-7-11-8-26-16(18-11)12-3-2-6-24-12/h2-6,8H,7,9H2,1H3,(H,17,23)
• InChIKey: KCZYHUSMSBOXJY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.082317
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8880734
• LogD (pH = 7.4): 1.8882957
• Log P: 1.8882993
• 摩尔折射率: 125.7443 cm^3
• 极化性: 39.464397 Å^3
• 极化表面积: 85.07 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: 1
• Log P: 1.9
• LOG S: -5.27
• 极化表面积: 85.07 Å^2
• 可自由旋转的化学键: 6