3-{5-[1-(2-methyl-1H-imidazol-1-yl)ethyl]-1,2,4-oxadiazol-3-yl}pyridazine

• ChemBase编号: 622893
• 分子式: C12H12N6O
• 平均质量: 256.26328
• 单一同位素质量: 256.10725903
• SMILES: n1c(onc1c1nnccc1)C(n1c(ncc1)C)C
• Canonical SMILES: Cc1nccn1C(c1onc(n1)c1cccnn1)C
• InChI: InChI=1S/C12H12N6O/c1-8(18-7-6-13-9(18)2)12-15-11(17-19-12)10-4-3-5-14-16-10/h3-8H,1-2H3
• InChIKey: OZPWFCSMLFTBHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[1-(2-methyl-1H-imidazol-1-yl)ethyl]-1,2,4-oxadiazol-3-yl}pyridazine
• IUPAC传统名: 3-{5-[1-(2-methylimidazol-1-yl)ethyl]-1,2,4-oxadiazol-3-yl}pyridazine
• 别名: 3-{5-[1-(2-methyl-1H-imidazol-1-yl)ethyl]-1,2,4-oxadiazol-3-yl}pyridazine

理论计算性质

Provided by Chembridge

• 质子供体: 0
• Log P: 0.37
• LOG S: -1.39
• 极化表面积: 82.52 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 6

JChem

• LogD (pH = 5.5): -0.21510212
• LogD (pH = 7.4): 0.6547689
• Log P: 0.87108874
• 摩尔折射率: 80.1453 cm^3
• 极化性: 25.757702 Å^3
• 极化表面积: 82.52 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0