1-[3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-{[1,2,4]triazolo[4,3-b]pyridazin-6-yloxy}ethan-1-one

• ChemBase编号: 593188
• 分子式: C17H24N6O3
• 平均质量: 360.41086
• 单一同位素质量: 360.19098866
• SMILES: n12c(nnc2)ccc(n1)OCC(=O)N1CC(CN2CCCC2)(O)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)(O)CN1CCCC1)COc1ccc2n(n1)cnn2
• InChI: InChI=1S/C17H24N6O3/c24-16(10-26-15-5-4-14-19-18-13-23(14)20-15)22-9-3-6-17(25,12-22)11-21-7-1-2-8-21/h4-5,13,25H,1-3,6-12H2
• InChIKey: SLWVABDWJPVKIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-{[1,2,4]triazolo[4,3-b]pyridazin-6-yloxy}ethan-1-one
• IUPAC传统名: 1-[3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-{[1,2,4]triazolo[4,3-b]pyridazin-6-yloxy}ethanone
• 别名: 3-(pyrrolidin-1-ylmethyl)-1-[([1,2,4]triazolo[4,3-b]pyridazin-6-yloxy)acetyl]piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.02065
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.9632564
• LogD (pH = 7.4): -2.5528545
• Log P: -0.6286267
• 摩尔折射率: 107.4199 cm^3
• 极化性: 36.265568 Å^3
• 极化表面积: 96.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.71
• LOG S: -2.53
• 极化表面积: 96.09 Å^2
• 可自由旋转的化学键: 5