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

• ChemBase编号: 348020
• 分子式: C24H31N7O2S
• 平均质量: 481.61364
• 单一同位素质量: 481.22599427
• SMILES: n12c(nnc1ccc(n2)SCC(=O)NCC1(N2CCOCC2)CCCCCC1)c1cnccc1
• Canonical SMILES: O=C(CSc1ccc2n(n1)c(nn2)c1cccnc1)NCC1(CCCCCC1)N1CCOCC1
• InChI: InChI=1S/C24H31N7O2S/c32-21(26-18-24(9-3-1-2-4-10-24)30-12-14-33-15-13-30)17-34-22-8-7-20-27-28-23(31(20)29-22)19-6-5-11-25-16-19/h5-8,11,16H,1-4,9-10,12-15,17-18H2,(H,26,32)
• InChIKey: HBWBYKIRRIASDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(morpholin-4-yl)cycloheptyl]methyl}-2-{[3-(pyridin-3-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl}acetamide
• IUPAC传统名: N-{[1-(morpholin-4-yl)cycloheptyl]methyl}-2-{[3-(pyridin-3-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl}acetamide
• 别名: N-{[1-(4-morpholinyl)cycloheptyl]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: 15.104722
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.546781
• LogD (pH = 7.4): 2.054439
• Log P: 2.2734282
• 摩尔折射率: 155.5564 cm^3
• 极化性: 51.712 Å^3
• 极化表面积: 97.54 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: 2.96
• LOG S: -4.1
• 极化表面积: 97.54 Å^2
• 可自由旋转的化学键: 7