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

• ChemBase编号: 708259
• 分子式: C14H16N6O
• 平均质量: 284.31644
• 单一同位素质量: 284.13855916
• SMILES: c1(c2nc(no2)c2nnc(cc2)C)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)c1onc(n1)c1ccc(nn1)C)C
• InChI: InChI=1S/C14H16N6O/c1-4-7-20-8-11(10(3)18-20)14-15-13(19-21-14)12-6-5-9(2)16-17-12/h5-6,8H,4,7H2,1-3H3
• InChIKey: RWHDZGXAXFGBRQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8050623
• LogD (pH = 7.4): 1.8052188
• Log P: 1.8052208
• 摩尔折射率: 111.8802 cm^3
• 极化性: 30.029411 Å^3
• 极化表面积: 82.52 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: 0
• Log P: 2.45
• LOG S: -3.37
• 极化表面积: 82.52 Å^2
• 可自由旋转的化学键: 4