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

• ChemBase编号: 392536
• 分子式: C15H17N5O2S
• 平均质量: 331.39278
• 单一同位素质量: 331.11029581
• SMILES: n1(nc(c(c1C)C)C)CC(=O)NCc1nc(on1)c1sccc1
• Canonical SMILES: O=C(Cn1nc(c(c1C)C)C)NCc1noc(n1)c1cccs1
• InChI: InChI=1S/C15H17N5O2S/c1-9-10(2)18-20(11(9)3)8-14(21)16-7-13-17-15(22-19-13)12-5-4-6-23-12/h4-6H,7-8H2,1-3H3,(H,16,21)
• InChIKey: KTLNXYHBHTWFNS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.317743
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8462255
• LogD (pH = 7.4): 1.8484405
• Log P: 1.8484737
• 摩尔折射率: 109.2782 cm^3
• 极化性: 32.883247 Å^3
• 极化表面积: 85.84 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: 5
• 质子供体: 1
• Log P: 2.21
• LOG S: -3.5
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 5