5-(4-chloro-1-methyl-1H-pyrazol-3-yl)-3-(oxolan-3-yl)-1,2,4-oxadiazole

• ChemBase编号: 349259
• 分子式: C10H11ClN4O2
• 平均质量: 254.67294
• 单一同位素质量: 254.05705329
• SMILES: c1(c2nc(no2)C2COCC2)c(cn(n1)C)Cl
• Canonical SMILES: Cn1cc(c(n1)c1onc(n1)C1COCC1)Cl
• InChI: InChI=1S/C10H11ClN4O2/c1-15-4-7(11)8(13-15)10-12-9(14-17-10)6-2-3-16-5-6/h4,6H,2-3,5H2,1H3
• InChIKey: ZWTLHFYOWBZBKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-chloro-1-methyl-1H-pyrazol-3-yl)-3-(oxolan-3-yl)-1,2,4-oxadiazole
• IUPAC传统名: 5-(4-chloro-1-methylpyrazol-3-yl)-3-(oxolan-3-yl)-1,2,4-oxadiazole
• 别名: 5-(4-chloro-1-methyl-1H-pyrazol-3-yl)-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): 1.6809596
• LogD (pH = 7.4): 1.6809597
• Log P: 1.6809597
• 摩尔折射率: 83.732 cm^3
• 极化性: 23.599966 Å^3
• 极化表面积: 65.97 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: 0
• Log P: 0.01
• LOG S: -2.38
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 2