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

• ChemBase编号: 444844
• 分子式: C12H15N5O4
• 平均质量: 293.2786
• 单一同位素质量: 293.11240399
• SMILES: n12c(nnc2)ccc(n1)OCC(=O)N1CC(O)COCC1
• Canonical SMILES: OC1COCCN(C1)C(=O)COc1ccc2n(n1)cnn2
• InChI: InChI=1S/C12H15N5O4/c18-9-5-16(3-4-20-6-9)12(19)7-21-11-2-1-10-14-13-8-17(10)15-11/h1-2,8-9,18H,3-7H2
• InChIKey: QEZOMCQMAYZLHQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.077154
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.6011839
• LogD (pH = 7.4): -1.6011361
• Log P: -1.6011354
• 摩尔折射率: 83.5037 cm^3
• 极化性: 27.06701 Å^3
• 极化表面积: 102.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -2.16
• LOG S: -0.8
• 极化表面积: 102.08 Å^2
• 可自由旋转的化学键: 3