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

• ChemBase编号: 837613
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: n12c(nnc2)ccc(n1)OCC(=O)N(CC(C)C)CC#Cc1ccccc1
• Canonical SMILES: CC(CN(C(=O)COc1ccc2n(n1)cnn2)CC#Cc1ccccc1)C
• InChI: InChI=1S/C20H21N5O2/c1-16(2)13-24(12-6-9-17-7-4-3-5-8-17)20(26)14-27-19-11-10-18-22-21-15-25(18)23-19/h3-5,7-8,10-11,15-16H,12-14H2,1-2H3
• InChIKey: BNLABEBCAGAWOF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.40747
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6902719
• LogD (pH = 7.4): 2.6903198
• Log P: 2.6903203
• 摩尔折射率: 112.4554 cm^3
• 极化性: 38.47214 Å^3
• 极化表面积: 72.62 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.49
• LOG S: -3.97
• 极化表面积: 72.62 Å^2
• 可自由旋转的化学键: 8