1-(5-ethylthiophene-3-carbonyl)-4-(1H-1,2,4-triazole-3-carbonyl)piperazine

• ChemBase编号: 677447
• 分子式: C14H17N5O2S
• 平均质量: 319.38208
• 单一同位素质量: 319.11029581
• SMILES: c1(C(=O)N2CCN(C(=O)c3nc[nH]n3)CC2)cc(sc1)CC
• Canonical SMILES: CCc1scc(c1)C(=O)N1CCN(CC1)C(=O)c1n[nH]cn1
• InChI: InChI=1S/C14H17N5O2S/c1-2-11-7-10(8-22-11)13(20)18-3-5-19(6-4-18)14(21)12-15-9-16-17-12/h7-9H,2-6H2,1H3,(H,15,16,17)
• InChIKey: FLLPMFYZODETKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-ethylthiophene-3-carbonyl)-4-(1H-1,2,4-triazole-3-carbonyl)piperazine
• IUPAC传统名: 1-(5-ethylthiophene-3-carbonyl)-4-(1H-1,2,4-triazole-3-carbonyl)piperazine
• 别名: 1-[(5-ethyl-3-thienyl)carbonyl]-4-(1H-1,2,4-triazol-3-ylcarbonyl)piperazine

理论计算性质

JChem

• Acid pKa: 8.226198
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2553293
• LogD (pH = 7.4): 1.1969278
• Log P: 1.2561295
• 摩尔折射率: 85.1301 cm^3
• 极化性: 30.560612 Å^3
• 极化表面积: 82.19 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: 1
• Log P: 0.74
• LOG S: -2.33
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 2