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

• ChemBase编号: 558209
• 分子式: C22H27N7O2S
• 平均质量: 453.56048
• 单一同位素质量: 453.19469414
• SMILES: n12c(nnc1ccc(n2)SCC(=O)NCC1(N2CCOCC2)CCCC1)c1cnccc1
• Canonical SMILES: O=C(CSc1ccc2n(n1)c(nn2)c1cccnc1)NCC1(CCCC1)N1CCOCC1
• InChI: InChI=1S/C22H27N7O2S/c30-19(24-16-22(7-1-2-8-22)28-10-12-31-13-11-28)15-32-20-6-5-18-25-26-21(29(18)27-20)17-4-3-9-23-14-17/h3-6,9,14H,1-2,7-8,10-13,15-16H2,(H,24,30)
• InChIKey: PMAGIFCECULAAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(morpholin-4-yl)cyclopentyl]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)cyclopentyl]methyl}-2-{[3-(pyridin-3-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl}acetamide
• 别名: N-{[1-(4-morpholinyl)cyclopentyl]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: 15.012262
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.095790215
• LogD (pH = 7.4): 1.2948331
• Log P: 1.3842909
• 摩尔折射率: 146.3544 cm^3
• 极化性: 48.034378 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: 1.84
• LOG S: -4.51
• 极化表面积: 97.54 Å^2
• 可自由旋转的化学键: 7