3-methyl-6-(5-{1-[2-(propan-2-yl)-1H-imidazol-1-yl]ethyl}-1,2,4-oxadiazol-3-yl)pyridazine

• ChemBase编号: 464376
• 分子式: C15H18N6O
• 平均质量: 298.34302
• 单一同位素质量: 298.15420923
• SMILES: n1c(onc1c1nnc(cc1)C)C(n1c(ncc1)C(C)C)C
• Canonical SMILES: Cc1ccc(nn1)c1noc(n1)C(n1ccnc1C(C)C)C
• InChI: InChI=1S/C15H18N6O/c1-9(2)14-16-7-8-21(14)11(4)15-17-13(20-22-15)12-6-5-10(3)18-19-12/h5-9,11H,1-4H3
• InChIKey: WLUAKICTTRNILQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-6-(5-{1-[2-(propan-2-yl)-1H-imidazol-1-yl]ethyl}-1,2,4-oxadiazol-3-yl)pyridazine
• IUPAC传统名: 3-{5-[1-(2-isopropylimidazol-1-yl)ethyl]-1,2,4-oxadiazol-3-yl}-6-methylpyridazine
• 别名: 3-{5-[1-(2-isopropyl-1H-imidazol-1-yl)ethyl]-1,2,4-oxadiazol-3-yl}-6-methylpyridazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2306898
• LogD (pH = 7.4): 2.1205168
• Log P: 2.257448
• 摩尔折射率: 93.9382 cm^3
• 极化性: 31.185236 Å^3
• 极化表面积: 82.52 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: 6
• 质子供体: 0
• Log P: 1.71
• LOG S: -2.84
• 极化表面积: 82.52 Å^2
• 可自由旋转的化学键: 4