2-methyl-5-{[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}-1H-1,3-benzodiazole

• ChemBase编号: 729243
• 分子式: C15H12N6O
• 平均质量: 292.29538
• 单一同位素质量: 292.10725903
• SMILES: c1(nc(on1)Cc1cc2nc([nH]c2cc1)C)c1nnccc1
• Canonical SMILES: Cc1[nH]c2c(n1)cc(cc2)Cc1onc(n1)c1cccnn1
• InChI: InChI=1S/C15H12N6O/c1-9-17-11-5-4-10(7-13(11)18-9)8-14-19-15(21-22-14)12-3-2-6-16-20-12/h2-7H,8H2,1H3,(H,17,18)
• InChIKey: MHRAJODMNUQNIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-{[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}-1H-1,3-benzodiazole
• IUPAC传统名: 2-methyl-5-{[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}-1H-1,3-benzodiazole
• 别名: 2-methyl-5-{[3-(3-pyridazinyl)-1,2,4-oxadiazol-5-yl]methyl}-1H-benzimidazole

理论计算性质

JChem

• 极化表面积: 93.38 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 12.599646
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0192733
• LogD (pH = 7.4): 1.6908956
• Log P: 1.7153103
• 摩尔折射率: 91.9334 cm^3
• 极化性: 31.377842 Å^3

Provided by Chembridge

• 极化表面积: 93.38 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 6
• 质子供体: 1
• Log P: 1.36
• LOG S: -2.49