1-{3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl}piperidine-4-carboxylic acid

• ChemBase编号: 123158
• 分子式: C12H15N5O2
• 平均质量: 261.2798
• 单一同位素质量: 261.12257475
• SMILES: n12nc(N3CCC(C(=O)O)CC3)ccc1nnc2C
• Canonical SMILES: OC(=O)C1CCN(CC1)c1ccc2n(n1)c(C)nn2
• InChI: InChI=1S/C12H15N5O2/c1-8-13-14-10-2-3-11(15-17(8)10)16-6-4-9(5-7-16)12(18)19/h2-3,9H,4-7H2,1H3,(H,18,19)
• InChIKey: GVTGDTSOKNTMLM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162217511
• PubChem CID: 37966912

理论计算性质

• Acid pKa: 3.6677353
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2795213
• LogD (pH = 7.4): -2.7425497
• Log P: 0.39361167
• 摩尔折射率: 81.5545 cm^3
• 极化性: 25.332912 Å^3
• 极化表面积: 83.62 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true