N-(2-methylpropyl)-N-(thiophen-3-ylmethyl)-2-{[1,2,4]triazolo[4,3-b]pyridazin-6-yloxy}acetamide

• ChemBase编号: 673412
• 分子式: C16H19N5O2S
• 平均质量: 345.41936
• 单一同位素质量: 345.12594587
• SMILES: n12c(nnc2)ccc(n1)OCC(=O)N(Cc1cscc1)CC(C)C
• Canonical SMILES: CC(CN(C(=O)COc1ccc2n(n1)cnn2)Cc1cscc1)C
• InChI: InChI=1S/C16H19N5O2S/c1-12(2)7-20(8-13-5-6-24-10-13)16(22)9-23-15-4-3-14-18-17-11-21(14)19-15/h3-6,10-12H,7-9H2,1-2H3
• InChIKey: YZBZPEQCCCRTJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methylpropyl)-N-(thiophen-3-ylmethyl)-2-{[1,2,4]triazolo[4,3-b]pyridazin-6-yloxy}acetamide
• IUPAC传统名: N-(2-methylpropyl)-N-(thiophen-3-ylmethyl)-2-{[1,2,4]triazolo[4,3-b]pyridazin-6-yloxy}acetamide
• 别名: N-isobutyl-N-(3-thienylmethyl)-2-([1,2,4]triazolo[4,3-b]pyridazin-6-yloxy)acetamide

理论计算性质

JChem

• Acid pKa: 16.479277
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9968697
• LogD (pH = 7.4): 1.9969177
• Log P: 1.9969183
• 摩尔折射率: 103.9293 cm^3
• 极化性: 34.594982 Å^3
• 极化表面积: 72.62 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.12
• LOG S: -3.53
• 极化表面积: 72.62 Å^2
• 可自由旋转的化学键: 7