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

• ChemBase编号: 123205
• 分子式: C11H13N5O2
• 平均质量: 247.25322
• 单一同位素质量: 247.10692468
• SMILES: n12nc(N3CC(C(=O)O)CCC3)ccc1nnc2
• Canonical SMILES: OC(=O)C1CCCN(C1)c1ccc2n(n1)cnn2
• InChI: InChI=1S/C11H13N5O2/c17-11(18)8-2-1-5-15(6-8)10-4-3-9-13-12-7-16(9)14-10/h3-4,7-8H,1-2,5-6H2,(H,17,18)
• InChIKey: AELKBWLRPJVYAT-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162217558
• PubChem CID: 42648485

理论计算性质

• Acid pKa: 3.699847
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1825334
• LogD (pH = 7.4): -2.6846058
• Log P: 0.6240404
• 摩尔折射率: 76.9598 cm^3
• 极化性: 23.583702 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