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

• ChemBase编号: 473142
• 分子式: C17H21N7O2
• 平均质量: 355.39434
• 单一同位素质量: 355.17567295
• SMILES: n12c(nnc2)ccc(n1)OCC(=O)N1CC(c2c(cn[nH]2)CC)CCC1
• Canonical SMILES: CCc1cn[nH]c1C1CCCN(C1)C(=O)COc1ccc2n(n1)cnn2
• InChI: InChI=1S/C17H21N7O2/c1-2-12-8-18-21-17(12)13-4-3-7-23(9-13)16(25)10-26-15-6-5-14-20-19-11-24(14)22-15/h5-6,8,11,13H,2-4,7,9-10H2,1H3,(H,18,21)
• InChIKey: UXQHEEYOUNBKSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-ethyl-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-(4-ethyl-2H-pyrazol-3-yl)piperidin-1-yl]-2-{[1,2,4]triazolo[4,3-b]pyridazin-6-yloxy}ethanone
• 别名: 6-{2-[3-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-oxoethoxy}[1,2,4]triazolo[4,3-b]pyridazine

理论计算性质

JChem

• Acid pKa: 15.233186
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.6644823
• LogD (pH = 7.4): 0.6646651
• Log P: 0.6646674
• 摩尔折射率: 108.4376 cm^3
• 极化性: 35.638702 Å^3
• 极化表面积: 101.3 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: 6
• 质子供体: 1
• Log P: 0.43
• LOG S: -2.16
• 极化表面积: 101.3 Å^2
• 可自由旋转的化学键: 5