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

• ChemBase编号: 390137
• 分子式: C12H12N6O
• 平均质量: 256.26328
• 单一同位素质量: 256.10725903
• SMILES: c1(c2nc(no2)c2nnccc2)[nH]nc(c1C)CC
• Canonical SMILES: CCc1n[nH]c(c1C)c1onc(n1)c1cccnn1
• InChI: InChI=1S/C12H12N6O/c1-3-8-7(2)10(17-16-8)12-14-11(18-19-12)9-5-4-6-13-15-9/h4-6H,3H2,1-2H3,(H,16,17)
• InChIKey: SBAMZZPJULOVNM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.115938
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7502505
• LogD (pH = 7.4): 1.7495056
• Log P: 1.7503173
• 摩尔折射率: 92.3457 cm^3
• 极化性: 26.425055 Å^3
• 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

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.45
• LOG S: -2.31
• 极化表面积: 93.38 Å^2
• 可自由旋转的化学键: 3