N-(propan-2-yl)-2-[4-(2-{[3-(pyridin-3-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl}acetyl)piperazin-1-yl]acetamide

• ChemBase编号: 348542
• 分子式: C21H26N8O2S
• 平均质量: 454.54854
• 单一同位素质量: 454.18994311
• SMILES: n12c(nnc1ccc(n2)SCC(=O)N1CCN(CC(=O)NC(C)C)CC1)c1cnccc1
• Canonical SMILES: CC(NC(=O)CN1CCN(CC1)C(=O)CSc1ccc2n(n1)c(nn2)c1cccnc1)C
• InChI: InChI=1S/C21H26N8O2S/c1-15(2)23-18(30)13-27-8-10-28(11-9-27)20(31)14-32-19-6-5-17-24-25-21(29(17)26-19)16-4-3-7-22-12-16/h3-7,12,15H,8-11,13-14H2,1-2H3,(H,23,30)
• InChIKey: WAOUUIWLUUEATA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(propan-2-yl)-2-[4-(2-{[3-(pyridin-3-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl}acetyl)piperazin-1-yl]acetamide
• IUPAC传统名: N-isopropyl-2-[4-(2-{[3-(pyridin-3-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl}acetyl)piperazin-1-yl]acetamide
• 别名: N-isopropyl-2-[4-({[3-(3-pyridinyl)[1,2,4]triazolo[4,3-b]pyridazin-6-yl]thio}acetyl)-1-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.251527
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.18351702
• LogD (pH = 7.4): 0.04088211
• Log P: 0.0445717
• 摩尔折射率: 145.8757 cm^3
• 极化性: 47.44922 Å^3
• 极化表面积: 108.62 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 1.08
• LOG S: -3.44
• 极化表面积: 108.62 Å^2
• 可自由旋转的化学键: 6