N-(5-pentyl-1,3,4-thiadiazol-2-yl)-4-(1H-1,2,4-triazole-3-carbonyl)piperazine-1-carboxamide

• ChemBase编号: 571388
• 分子式: C15H22N8O2S
• 平均质量: 378.45258
• 单一同位素质量: 378.15864298
• SMILES: c1(C(=O)N2CCN(C(=O)Nc3sc(nn3)CCCCC)CC2)nc[nH]n1
• Canonical SMILES: CCCCCc1nnc(s1)NC(=O)N1CCN(CC1)C(=O)c1n[nH]cn1
• InChI: InChI=1S/C15H22N8O2S/c1-2-3-4-5-11-19-21-14(26-11)18-15(25)23-8-6-22(7-9-23)13(24)12-16-10-17-20-12/h10H,2-9H2,1H3,(H,16,17,20)(H,18,21,25)
• InChIKey: KEJOIIYZVIKXJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-pentyl-1,3,4-thiadiazol-2-yl)-4-(1H-1,2,4-triazole-3-carbonyl)piperazine-1-carboxamide
• IUPAC传统名: N-(5-pentyl-1,3,4-thiadiazol-2-yl)-4-(1H-1,2,4-triazole-3-carbonyl)piperazine-1-carboxamide
• 别名: N-(5-pentyl-1,3,4-thiadiazol-2-yl)-4-(1H-1,2,4-triazol-3-ylcarbonyl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 8.222514
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.0406328
• LogD (pH = 7.4): 0.9817065
• Log P: 1.0414408
• 摩尔折射率: 100.5804 cm^3
• 极化性: 35.758965 Å^3
• 极化表面积: 120.0 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: 6
• 质子供体: 2
• Log P: 1.18
• LOG S: -2.97
• 极化表面积: 120.0 Å^2
• 可自由旋转的化学键: 6