3-methyl-1-[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]butan-1-ol

• ChemBase编号: 506901
• 分子式: C12H16N4O2
• 平均质量: 248.28104
• 单一同位素质量: 248.12732577
• SMILES: n1c(noc1C(CC(C)C)O)c1nnc(cc1)C
• Canonical SMILES: CC(CC(c1onc(n1)c1ccc(nn1)C)O)C
• InChI: InChI=1S/C12H16N4O2/c1-7(2)6-10(17)12-13-11(16-18-12)9-5-4-8(3)14-15-9/h4-5,7,10,17H,6H2,1-3H3
• InChIKey: NCGKJBWLFAUVNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]butan-1-ol
• IUPAC传统名: 3-methyl-1-[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]butan-1-ol
• 别名: 3-methyl-1-[3-(6-methyl-3-pyridazinyl)-1,2,4-oxadiazol-5-yl]-1-butanol

理论计算性质

JChem

• Acid pKa: 12.600555
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.518842
• LogD (pH = 7.4): 1.5188563
• Log P: 1.5188593
• 摩尔折射率: 78.3215 cm^3
• 极化性: 25.56465 Å^3
• 极化表面积: 84.93 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: 1
• Log P: 1.65
• LOG S: -2.42
• 极化表面积: 84.93 Å^2
• 可自由旋转的化学键: 4