3-methyl-6-[5-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-3-yl]pyridazine

• ChemBase编号: 382344
• 分子式: C11H9N5O
• 平均质量: 227.22206
• 单一同位素质量: 227.08070993
• SMILES: n1c(noc1c1[nH]ccc1)c1nnc(cc1)C
• Canonical SMILES: Cc1ccc(nn1)c1noc(n1)c1ccc[nH]1
• InChI: InChI=1S/C11H9N5O/c1-7-4-5-8(15-14-7)10-13-11(17-16-10)9-3-2-6-12-9/h2-6,12H,1H3
• InChIKey: RCDIOQPTRLIQNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-6-[5-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-3-yl]pyridazine
• IUPAC传统名: 3-methyl-6-[5-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-3-yl]pyridazine
• 别名: 3-methyl-6-[5-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-3-yl]pyridazine

理论计算性质

JChem

• Acid pKa: 13.196715
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3182846
• LogD (pH = 7.4): 1.318301
• Log P: 1.3183019
• 摩尔折射率: 83.749 cm^3
• 极化性: 23.704426 Å^3
• 极化表面积: 80.49 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: 5
• 质子供体: 1
• Log P: 0.72
• LOG S: -1.47
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 2