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

• ChemBase编号: 646553
• 分子式: C12H12N4OS
• 平均质量: 260.31488
• 单一同位素质量: 260.07318202
• SMILES: n1c(noc1CCn1nccc1)Cc1sccc1
• Canonical SMILES: c1cnn(c1)CCc1onc(n1)Cc1cccs1
• InChI: InChI=1S/C12H12N4OS/c1-3-10(18-8-1)9-11-14-12(17-15-11)4-7-16-6-2-5-13-16/h1-3,5-6,8H,4,7,9H2
• InChIKey: PIHQPHTYFVPFES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(1H-pyrazol-1-yl)ethyl]-3-(thiophen-2-ylmethyl)-1,2,4-oxadiazole
• IUPAC传统名: 5-[2-(pyrazol-1-yl)ethyl]-3-(thiophen-2-ylmethyl)-1,2,4-oxadiazole
• 别名: 5-[2-(1H-pyrazol-1-yl)ethyl]-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): 2.4484503
• LogD (pH = 7.4): 2.4485836
• Log P: 2.4485853
• 摩尔折射率: 80.4527 cm^3
• 极化性: 25.43145 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: 1.42
• LOG S: -2.31
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 5