5-{3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]phenyl}-3-(oxolan-3-yl)-1,2,4-oxadiazole

• ChemBase编号: 718279
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: n1c(noc1c1cc(Cn2nc(cc2C)C)ccc1)C1COCC1
• Canonical SMILES: Cc1nn(c(c1)C)Cc1cccc(c1)c1onc(n1)C1COCC1
• InChI: InChI=1S/C18H20N4O2/c1-12-8-13(2)22(20-12)10-14-4-3-5-15(9-14)18-19-17(21-24-18)16-6-7-23-11-16/h3-5,8-9,16H,6-7,10-11H2,1-2H3
• InChIKey: FTINMKKFDWKLMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]phenyl}-3-(oxolan-3-yl)-1,2,4-oxadiazole
• IUPAC传统名: 5-{3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl}-3-(oxolan-3-yl)-1,2,4-oxadiazole
• 别名: 5-{3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]phenyl}-3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8099847
• LogD (pH = 7.4): 2.8127174
• Log P: 2.8127522
• 摩尔折射率: 113.653 cm^3
• 极化性: 34.653717 Å^3
• 极化表面积: 65.97 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: 5
• 质子供体: 0
• Log P: 2.21
• LOG S: -3.45
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 4