2-methyl-4-{3-[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]phenyl}but-3-yn-2-ol

• ChemBase编号: 458942
• 分子式: C18H16N4O2
• 平均质量: 320.34524
• 单一同位素质量: 320.12732577
• SMILES: n1c(noc1c1cc(C#CC(O)(C)C)ccc1)c1nnc(cc1)C
• Canonical SMILES: Cc1ccc(nn1)c1noc(n1)c1cccc(c1)C#CC(O)(C)C
• InChI: InChI=1S/C18H16N4O2/c1-12-7-8-15(21-20-12)16-19-17(24-22-16)14-6-4-5-13(11-14)9-10-18(2,3)23/h4-8,11,23H,1-3H3
• InChIKey: MDLLSWIWXMNDNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-{3-[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]phenyl}but-3-yn-2-ol
• IUPAC传统名: 2-methyl-4-{3-[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]phenyl}but-3-yn-2-ol
• 别名: 2-methyl-4-{3-[3-(6-methyl-3-pyridazinyl)-1,2,4-oxadiazol-5-yl]phenyl}-3-butyn-2-ol

理论计算性质

JChem

• Acid pKa: 13.712871
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6146102
• LogD (pH = 7.4): 2.6146271
• Log P: 2.6146276
• 摩尔折射率: 110.6175 cm^3
• 极化性: 34.711807 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: 3.36
• LOG S: -4.41
• 极化表面积: 84.93 Å^2
• 可自由旋转的化学键: 4