1-{2-[2-(1H-imidazol-1-yl)ethyl]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: 548272
• 分子式: C22H24N8OS
• 平均质量: 448.54396
• 单一同位素质量: 448.17937843
• SMILES: n12c(nnc1ccc(n2)SCC(=O)N1C(CCn2cncc2)CCCC1)c1cnccc1
• Canonical SMILES: O=C(N1CCCCC1CCn1cncc1)CSc1ccc2n(n1)c(nn2)c1cccnc1
• InChI: InChI=1S/C22H24N8OS/c31-21(29-11-2-1-5-18(29)8-12-28-13-10-24-16-28)15-32-20-7-6-19-25-26-22(30(19)27-20)17-4-3-9-23-14-17/h3-4,6-7,9-10,13-14,16,18H,1-2,5,8,11-12,15H2
• InChIKey: YCNSQNADCJSOHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[2-(1H-imidazol-1-yl)ethyl]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-{2-[2-(imidazol-1-yl)ethyl]piperidin-1-yl}-2-{[3-(pyridin-3-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl}ethanone
• 别名: 6-[(2-{2-[2-(1H-imidazol-1-yl)ethyl]-1-piperidinyl}-2-oxoethyl)thio]-3-(3-pyridinyl)[1,2,4]triazolo[4,3-b]pyridazine

理论计算性质

JChem

• Acid pKa: 18.754837
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.8647529
• LogD (pH = 7.4): 1.3376052
• Log P: 1.4063722
• 摩尔折射率: 146.4728 cm^3
• 极化性: 47.424526 Å^3
• 极化表面积: 94.1 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: 0
• Log P: 1.49
• LOG S: -5.04
• 极化表面积: 94.1 Å^2
• 可自由旋转的化学键: 7