5-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-3-(thiophen-3-ylmethyl)-1,2,4-oxadiazole

• ChemBase编号: 620500
• 分子式: C13H14N4OS
• 平均质量: 274.34146
• 单一同位素质量: 274.08883209
• SMILES: n1c(noc1CCc1cn(nc1)C)Cc1cscc1
• Canonical SMILES: Cn1ncc(c1)CCc1onc(n1)Cc1cscc1
• InChI: InChI=1S/C13H14N4OS/c1-17-8-11(7-14-17)2-3-13-15-12(16-18-13)6-10-4-5-19-9-10/h4-5,7-9H,2-3,6H2,1H3
• InChIKey: FXOSXIYSOKYANG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-3-(thiophen-3-ylmethyl)-1,2,4-oxadiazole
• IUPAC传统名: 5-[2-(1-methylpyrazol-4-yl)ethyl]-3-(thiophen-3-ylmethyl)-1,2,4-oxadiazole
• 别名: 5-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-3-(3-thienylmethyl)-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.62622
• LogD (pH = 7.4): 2.6263397
• Log P: 2.626341
• 摩尔折射率: 85.7932 cm^3
• 极化性: 27.184202 Å^3
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.77
• LOG S: -2.71
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 5