1-{imidazo[1,2-b]pyridazin-6-yl}-4-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl}piperazine

• ChemBase编号: 550085
• 分子式: C17H20N8O
• 平均质量: 352.3937
• 单一同位素质量: 352.1760073
• SMILES: c1(n2c(nn1)CCCC2)C(=O)N1CCN(c2nn3c(ncc3)cc2)CC1
• Canonical SMILES: O=C(c1nnc2n1CCCC2)N1CCN(CC1)c1ccc2n(n1)ccn2
• InChI: InChI=1S/C17H20N8O/c26-17(16-20-19-14-3-1-2-7-24(14)16)23-11-9-22(10-12-23)15-5-4-13-18-6-8-25(13)21-15/h4-6,8H,1-3,7,9-12H2
• InChIKey: QOSRHICWVFCEDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{imidazo[1,2-b]pyridazin-6-yl}-4-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl}piperazine
• IUPAC传统名: 1-{imidazo[1,2-b]pyridazin-6-yl}-4-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl}piperazine
• 别名: 3-[(4-imidazo[1,2-b]pyridazin-6-ylpiperazin-1-yl)carbonyl]-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.5609645
• LogD (pH = 7.4): 0.60007143
• Log P: 0.600598
• 摩尔折射率: 108.9894 cm^3
• 极化性: 35.090622 Å^3
• 极化表面积: 84.45 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -1.46
• LOG S: -1.83
• 极化表面积: 84.45 Å^2
• 可自由旋转的化学键: 2