5-[1-methyl-3-(trimethyl-1H-pyrazol-4-yl)-1H-pyrazol-5-yl]-3-(oxolan-3-yl)-1,2,4-oxadiazole

• ChemBase编号: 647442
• 分子式: C16H20N6O2
• 平均质量: 328.369
• 单一同位素质量: 328.16477391
• SMILES: c1(c2nc(no2)C2COCC2)cc(c2c(nn(c2C)C)C)nn1C
• Canonical SMILES: Cc1nn(c(c1c1cc(n(n1)C)c1onc(n1)C1CCOC1)C)C
• InChI: InChI=1S/C16H20N6O2/c1-9-14(10(2)21(3)18-9)12-7-13(22(4)19-12)16-17-15(20-24-16)11-5-6-23-8-11/h7,11H,5-6,8H2,1-4H3
• InChIKey: FBWIVSBMPVGSBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-methyl-3-(trimethyl-1H-pyrazol-4-yl)-1H-pyrazol-5-yl]-3-(oxolan-3-yl)-1,2,4-oxadiazole
• IUPAC传统名: 5-[2-methyl-5-(trimethylpyrazol-4-yl)pyrazol-3-yl]-3-(oxolan-3-yl)-1,2,4-oxadiazole
• 别名: 1,1',3',5'-tetramethyl-5-[3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazol-5-yl]-1H,1'H-3,4'-bipyrazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.348309
• LogD (pH = 7.4): 1.3493202
• Log P: 1.3493332
• 摩尔折射率: 122.5855 cm^3
• 极化性: 34.606487 Å^3
• 极化表面积: 83.79 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: 0
• Log P: 0.46
• LOG S: -1.99
• 极化表面积: 83.79 Å^2
• 可自由旋转的化学键: 3