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

• ChemBase编号: 654029
• 分子式: C14H12N4O2
• 平均质量: 268.27068
• 单一同位素质量: 268.09602564
• SMILES: n1c(noc1c1c(ccc(c1)C)O)c1nnc(cc1)C
• Canonical SMILES: Cc1ccc(nn1)c1noc(n1)c1cc(C)ccc1O
• InChI: InChI=1S/C14H12N4O2/c1-8-3-6-12(19)10(7-8)14-15-13(18-20-14)11-5-4-9(2)16-17-11/h3-7,19H,1-2H3
• InChIKey: PVSJLPKHHPHYHB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.617211
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.638782
• LogD (pH = 7.4): 2.6136777
• Log P: 2.6391294
• 摩尔折射率: 96.1348 cm^3
• 极化性: 28.36764 Å^3
• 极化表面积: 84.93 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.29
• LOG S: -3.39
• 极化表面积: 84.93 Å^2
• 可自由旋转的化学键: 2