methyl 2-{6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl}acetate

• ChemBase编号: 121200
• 分子式: C8H7ClN4O2
• 平均质量: 226.61978
• 单一同位素质量: 226.02575316
• SMILES: n12c(nnc1ccc(n2)Cl)CC(=O)OC
• Canonical SMILES: COC(=O)Cc1nnc2n1nc(Cl)cc2
• InChI: InChI=1S/C8H7ClN4O2/c1-15-8(14)4-7-11-10-6-3-2-5(9)12-13(6)7/h2-3H,4H2,1H3
• InChIKey: BVLMRSBIVKFCQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl}acetate
• IUPAC传统名: methyl 2-{6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl}acetate
• 别名: methyl 2-(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)acetate

登记号

• PubChem SID: 162215553
• PubChem CID: 39732406

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6779156
• LogD (pH = 7.4): 0.6779299
• Log P: 0.67793006
• 摩尔折射率: 65.4098 cm^3
• 极化性: 19.92873 Å^3
• 极化表面积: 69.38 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true