1-[3-(1H-pyrazol-5-yl)piperidin-1-yl]-2-{[1,2,4]triazolo[4,3-b]pyridazin-6-yloxy}ethan-1-one

• ChemBase编号: 551314
• 分子式: C15H17N7O2
• 平均质量: 327.34118
• 单一同位素质量: 327.14437282
• SMILES: n12c(nnc2)ccc(n1)OCC(=O)N1CC(c2[nH]ncc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1ccn[nH]1)COc1ccc2n(n1)cnn2
• InChI: InChI=1S/C15H17N7O2/c23-15(9-24-14-4-3-13-19-17-10-22(13)20-14)21-7-1-2-11(8-21)12-5-6-16-18-12/h3-6,10-11H,1-2,7-9H2,(H,16,18)
• InChIKey: IOKGFHZSARUDRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(1H-pyrazol-5-yl)piperidin-1-yl]-2-{[1,2,4]triazolo[4,3-b]pyridazin-6-yloxy}ethan-1-one
• IUPAC传统名: 1-[3-(2H-pyrazol-3-yl)piperidin-1-yl]-2-{[1,2,4]triazolo[4,3-b]pyridazin-6-yloxy}ethanone
• 别名: 6-{2-oxo-2-[3-(1H-pyrazol-5-yl)piperidin-1-yl]ethoxy}[1,2,4]triazolo[4,3-b]pyridazine

理论计算性质

JChem

• Acid pKa: 13.548417
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.2935307
• LogD (pH = 7.4): -0.29332554
• Log P: -0.29332262
• 摩尔折射率: 98.7954 cm^3
• 极化性: 32.0544 Å^3
• 极化表面积: 101.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.56
• LOG S: -2.42
• 极化表面积: 101.3 Å^2
• 可自由旋转的化学键: 4