3-[5-(1-ethylpiperidin-2-yl)-1,2,4-oxadiazol-3-yl]-6-methylpyridazine

• ChemBase编号: 531444
• 分子式: C14H19N5O
• 平均质量: 273.33356
• 单一同位素质量: 273.15896025
• SMILES: n1c(onc1c1nnc(cc1)C)C1N(CC)CCCC1
• Canonical SMILES: CCN1CCCCC1c1onc(n1)c1ccc(nn1)C
• InChI: InChI=1S/C14H19N5O/c1-3-19-9-5-4-6-12(19)14-15-13(18-20-14)11-8-7-10(2)16-17-11/h7-8,12H,3-6,9H2,1-2H3
• InChIKey: UXABKYOJFSXCNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(1-ethylpiperidin-2-yl)-1,2,4-oxadiazol-3-yl]-6-methylpyridazine
• IUPAC传统名: 3-[5-(1-ethylpiperidin-2-yl)-1,2,4-oxadiazol-3-yl]-6-methylpyridazine
• 别名: 3-[5-(1-ethyl-2-piperidinyl)-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): -0.39884007
• LogD (pH = 7.4): 1.3113548
• Log P: 1.7856054
• 摩尔折射率: 88.5167 cm^3
• 极化性: 29.40451 Å^3
• 极化表面积: 67.94 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: 6
• 质子供体: 0
• Log P: 1.9
• LOG S: -1.81
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 3