1-(5-cyclobutyl-1,3,4-oxadiazol-2-yl)-4-{imidazo[1,2-b]pyridazin-6-yl}piperazine

• ChemBase编号: 569791
• 分子式: C16H19N7O
• 平均质量: 325.36836
• 单一同位素质量: 325.16510826
• SMILES: c1(oc(nn1)C1CCC1)N1CCN(c2nn3c(ncc3)cc2)CC1
• Canonical SMILES: C1CC(C1)c1nnc(o1)N1CCN(CC1)c1ccc2n(n1)ccn2
• InChI: InChI=1S/C16H19N7O/c1-2-12(3-1)15-18-19-16(24-15)22-10-8-21(9-11-22)14-5-4-13-17-6-7-23(13)20-14/h4-7,12H,1-3,8-11H2
• InChIKey: MBLKILHGLAMEBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-cyclobutyl-1,3,4-oxadiazol-2-yl)-4-{imidazo[1,2-b]pyridazin-6-yl}piperazine
• IUPAC传统名: 1-(5-cyclobutyl-1,3,4-oxadiazol-2-yl)-4-{imidazo[1,2-b]pyridazin-6-yl}piperazine
• 别名: 6-[4-(5-cyclobutyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]imidazo[1,2-b]pyridazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.067269
• LogD (pH = 7.4): 2.1063075
• Log P: 2.1068332
• 摩尔折射率: 101.9041 cm^3
• 极化性: 32.621555 Å^3
• 极化表面积: 75.59 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.46
• LOG S: -4.03
• 极化表面积: 75.59 Å^2
• 可自由旋转的化学键: 3