3-[5-(4-propyl-1,2,3-thiadiazol-5-yl)-1,2,4-oxadiazol-3-yl]pyridazine

• ChemBase编号: 372420
• 分子式: C11H10N6OS
• 平均质量: 274.3017
• 单一同位素质量: 274.06367997
• SMILES: c1(nc(no1)c1nnccc1)c1c(nns1)CCC
• Canonical SMILES: CCCc1nnsc1c1onc(n1)c1cccnn1
• InChI: InChI=1S/C11H10N6OS/c1-2-4-7-9(19-17-15-7)11-13-10(16-18-11)8-5-3-6-12-14-8/h3,5-6H,2,4H2,1H3
• InChIKey: CUUZHMFXQQIBTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(4-propyl-1,2,3-thiadiazol-5-yl)-1,2,4-oxadiazol-3-yl]pyridazine
• IUPAC传统名: 3-[5-(4-propyl-1,2,3-thiadiazol-5-yl)-1,2,4-oxadiazol-3-yl]pyridazine
• 别名: 3-[5-(4-propyl-1,2,3-thiadiazol-5-yl)-1,2,4-oxadiazol-3-yl]pyridazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.7103266
• LogD (pH = 7.4): 1.7103283
• Log P: 1.7103283
• 摩尔折射率: 92.4227 cm^3
• 极化性: 26.701176 Å^3
• 极化表面积: 90.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.19
• LOG S: -3.07
• 极化表面积: 90.48 Å^2
• 可自由旋转的化学键: 4