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

• ChemBase编号: 859154
• 分子式: C11H10N4OS
• 平均质量: 246.2883
• 单一同位素质量: 246.05753196
• SMILES: c1(c2n(ncc2)C)nc(no1)Cc1sccc1
• Canonical SMILES: Cn1nccc1c1onc(n1)Cc1cccs1
• InChI: InChI=1S/C11H10N4OS/c1-15-9(4-5-12-15)11-13-10(14-16-11)7-8-3-2-6-17-8/h2-6H,7H2,1H3
• InChIKey: AODYDCZLUNDKMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-methyl-1H-pyrazol-5-yl)-3-(thiophen-2-ylmethyl)-1,2,4-oxadiazole
• IUPAC传统名: 5-(2-methylpyrazol-3-yl)-3-(thiophen-2-ylmethyl)-1,2,4-oxadiazole
• 别名: 5-(1-methyl-1H-pyrazol-5-yl)-3-(2-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): 2.2925408
• LogD (pH = 7.4): 2.2925482
• Log P: 2.2925484
• 摩尔折射率: 86.7928 cm^3
• 极化性: 24.340385 Å^3
• 极化表面积: 56.74 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: 4
• 质子供体: 0
• Log P: 1.82
• LOG S: -2.55
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 3