N-[1-methyl-4-(propan-2-yloxy)-1H-indazol-3-yl]-2-{[1,2,4]triazolo[4,3-b]pyridazin-6-yloxy}acetamide

• ChemBase编号: 356010
• 分子式: C18H19N7O3
• 平均质量: 381.38856
• 单一同位素质量: 381.1549375
• SMILES: c1(nn(c2c1c(OC(C)C)ccc2)C)NC(=O)COc1nn2c(nnc2)cc1
• Canonical SMILES: O=C(Nc1nn(c2c1c(ccc2)OC(C)C)C)COc1ccc2n(n1)cnn2
• InChI: InChI=1S/C18H19N7O3/c1-11(2)28-13-6-4-5-12-17(13)18(23-24(12)3)20-15(26)9-27-16-8-7-14-21-19-10-25(14)22-16/h4-8,10-11H,9H2,1-3H3,(H,20,23,26)
• InChIKey: QUCINUAMUHPERG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-methyl-4-(propan-2-yloxy)-1H-indazol-3-yl]-2-{[1,2,4]triazolo[4,3-b]pyridazin-6-yloxy}acetamide
• IUPAC传统名: N-(4-isopropoxy-1-methylindazol-3-yl)-2-{[1,2,4]triazolo[4,3-b]pyridazin-6-yloxy}acetamide
• 别名: N-(4-isopropoxy-1-methyl-1H-indazol-3-yl)-2-([1,2,4]triazolo[4,3-b]pyridazin-6-yloxy)acetamide

理论计算性质

JChem

• Acid pKa: 10.926729
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.6984468
• LogD (pH = 7.4): 1.6983762
• Log P: 1.6984996
• 摩尔折射率: 126.3036 cm^3
• 极化性: 38.979446 Å^3
• 极化表面积: 108.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.62
• LOG S: -4.47
• 极化表面积: 108.46 Å^2
• 可自由旋转的化学键: 6