3-(1-methyl-1H-pyrazol-4-yl)-N-{[5-(thiophen-2-yl)-1,2,4-oxadiazol-3-yl]methyl}propanamide

• ChemBase编号: 761314
• 分子式: C14H15N5O2S
• 平均质量: 317.3662
• 单一同位素质量: 317.09464575
• SMILES: n1c(onc1CNC(=O)CCc1cn(nc1)C)c1sccc1
• Canonical SMILES: O=C(CCc1cnn(c1)C)NCc1noc(n1)c1cccs1
• InChI: InChI=1S/C14H15N5O2S/c1-19-9-10(7-16-19)4-5-13(20)15-8-12-17-14(21-18-12)11-3-2-6-22-11/h2-3,6-7,9H,4-5,8H2,1H3,(H,15,20)
• InChIKey: WXTAXELOUKQVOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methyl-1H-pyrazol-4-yl)-N-{[5-(thiophen-2-yl)-1,2,4-oxadiazol-3-yl]methyl}propanamide
• IUPAC传统名: 3-(1-methylpyrazol-4-yl)-N-{[5-(thiophen-2-yl)-1,2,4-oxadiazol-3-yl]methyl}propanamide
• 别名: 3-(1-methyl-1H-pyrazol-4-yl)-N-{[5-(2-thienyl)-1,2,4-oxadiazol-3-yl]methyl}propanamide

理论计算性质

JChem

• Acid pKa: 12.674049
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5334437
• LogD (pH = 7.4): 1.5335435
• Log P: 1.5335469
• 摩尔折射率: 104.3198 cm^3
• 极化性: 31.201805 Å^3
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.51
• LOG S: -1.95
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 6