1-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]-2-{[3-(pyridin-3-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl}ethan-1-one

• ChemBase编号: 537433
• 分子式: C22H22N8O2S
• 平均质量: 462.52748
• 单一同位素质量: 462.15864298
• SMILES: n12c(nnc1ccc(n2)SCC(=O)N1CC(C(=O)c2n(ccn2)C)CCC1)c1cnccc1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1nccn1C)CSc1ccc2n(n1)c(nn2)c1cccnc1
• InChI: InChI=1S/C22H22N8O2S/c1-28-11-9-24-22(28)20(32)16-5-3-10-29(13-16)19(31)14-33-18-7-6-17-25-26-21(30(17)27-18)15-4-2-8-23-12-15/h2,4,6-9,11-12,16H,3,5,10,13-14H2,1H3
• InChIKey: QQFTWMASZHOUIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]-2-{[3-(pyridin-3-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl}ethan-1-one
• IUPAC传统名: 1-[3-(1-methylimidazole-2-carbonyl)piperidin-1-yl]-2-{[3-(pyridin-3-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl}ethanone
• 别名: (1-methyl-1H-imidazol-2-yl)[1-({[3-(3-pyridinyl)[1,2,4]triazolo[4,3-b]pyridazin-6-yl]thio}acetyl)-3-piperidinyl]methanone

理论计算性质

JChem

• Acid pKa: 15.693517
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.97037727
• LogD (pH = 7.4): 0.99504006
• Log P: 0.9953605
• 摩尔折射率: 147.2284 cm^3
• 极化性: 47.432487 Å^3
• 极化表面积: 111.17 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: 9
• 质子供体: 0
• Log P: 1.15
• LOG S: -4.06
• 极化表面积: 111.17 Å^2
• 可自由旋转的化学键: 6