3-chloro-2,2-dimethyl-N-{3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl}propanamide

• ChemBase编号: 84569
• 分子式: C16H16ClN5O
• 平均质量: 329.78414
• 单一同位素质量: 329.10433784
• SMILES: n12c(nnc1ccc(n2)NC(=O)C(CCl)(C)C)c1ccccc1
• Canonical SMILES: ClCC(C(=O)Nc1ccc2n(n1)c(nn2)c1ccccc1)(C)C
• InChI: InChI=1S/C16H16ClN5O/c1-16(2,10-17)15(23)18-12-8-9-13-19-20-14(22(13)21-12)11-6-4-3-5-7-11/h3-9H,10H2,1-2H3,(H,18,21,23)
• InChIKey: WLVBLCOKISQHNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-2,2-dimethyl-N-{3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl}propanamide
• IUPAC传统名: 3-chloro-2,2-dimethyl-N-{3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl}propanamide
• 别名: N1-(3-phenyl[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-3-chloro-2,2-dimethylpropanamide

登记号

• MDL号: MFCD00277878
• PubChem SID: 162071685
• PubChem CID: 2782223

理论计算性质

• Acid pKa: 11.50555
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4227839
• LogD (pH = 7.4): 3.4227834
• Log P: 3.4228163
• 摩尔折射率: 112.796 cm^3
• 极化性: 34.018684 Å^3
• 极化表面积: 72.18 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true