3-{6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl}-1-(pyrrolidin-1-yl)propan-1-one

• ChemBase编号: 123618
• 分子式: C12H14ClN5O
• 平均质量: 279.72546
• 单一同位素质量: 279.08868777
• SMILES: n12c(nnc2CCC(=O)N2CCCC2)ccc(n1)Cl
• Canonical SMILES: O=C(N1CCCC1)CCc1nnc2n1nc(Cl)cc2
• InChI: InChI=1S/C12H14ClN5O/c13-9-3-4-10-14-15-11(18(10)16-9)5-6-12(19)17-7-1-2-8-17/h3-4H,1-2,5-8H2
• InChIKey: GIPYEINKTPUBDN-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162217971
• PubChem CID: 45495452

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.51085544
• LogD (pH = 7.4): 0.510877
• Log P: 0.51087725
• 摩尔折射率: 84.3465 cm^3
• 极化性: 26.917345 Å^3
• 极化表面积: 63.39 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true