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

• ChemBase编号: 441888
• 分子式: C17H23N7O2
• 平均质量: 357.41022
• 单一同位素质量: 357.19132301
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)COc1nn2c(nnc2)cc1)C(C)C
• Canonical SMILES: CC(N(C(=O)COc1ccc2n(n1)cnn2)Cc1c(C)nn(c1C)C)C
• InChI: InChI=1S/C17H23N7O2/c1-11(2)23(8-14-12(3)20-22(5)13(14)4)17(25)9-26-16-7-6-15-19-18-10-24(15)21-16/h6-7,10-11H,8-9H2,1-5H3
• InChIKey: KIHKUNGYNOIYCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(propan-2-yl)-2-{[1,2,4]triazolo[4,3-b]pyridazin-6-yloxy}-N-[(trimethyl-1H-pyrazol-4-yl)methyl]acetamide
• IUPAC传统名: N-isopropyl-2-{[1,2,4]triazolo[4,3-b]pyridazin-6-yloxy}-N-[(trimethylpyrazol-4-yl)methyl]acetamide
• 别名: N-isopropyl-2-([1,2,4]triazolo[4,3-b]pyridazin-6-yloxy)-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 16.454716
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.50222784
• LogD (pH = 7.4): 0.5043209
• Log P: 0.5043477
• 摩尔折射率: 120.8913 cm^3
• 极化性: 36.19669 Å^3
• 极化表面积: 90.44 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: 6
• 质子供体: 0
• Log P: 0.41
• LOG S: -2.15
• 极化表面积: 90.44 Å^2
• 可自由旋转的化学键: 6