N-[(1-{2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]acetyl}piperidin-3-yl)methyl]thiophene-2-carboxamide

• ChemBase编号: 621669
• 分子式: C17H23N5O2S2
• 平均质量: 393.52682
• 单一同位素质量: 393.129317
• SMILES: n1c([nH]nc1CC)SCC(=O)N1CC(CNC(=O)c2sccc2)CCC1
• Canonical SMILES: CCc1n[nH]c(n1)SCC(=O)N1CCCC(C1)CNC(=O)c1cccs1
• InChI: InChI=1S/C17H23N5O2S2/c1-2-14-19-17(21-20-14)26-11-15(23)22-7-3-5-12(10-22)9-18-16(24)13-6-4-8-25-13/h4,6,8,12H,2-3,5,7,9-11H2,1H3,(H,18,24)(H,19,20,21)
• InChIKey: SIUFPQXYTLVMLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-{2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]acetyl}piperidin-3-yl)methyl]thiophene-2-carboxamide
• IUPAC传统名: N-[(1-{2-[(5-ethyl-2H-1,2,4-triazol-3-yl)sulfanyl]acetyl}piperidin-3-yl)methyl]thiophene-2-carboxamide
• 别名: N-[(1-{2-[(3-ethyl-1H-1,2,4-triazol-5-yl)thio]acetyl}piperidin-3-yl)methyl]thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 8.246329
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2284107
• LogD (pH = 7.4): 2.1730754
• Log P: 2.2291775
• 摩尔折射率: 105.356 cm^3
• 极化性: 39.315666 Å^3
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.94
• LOG S: -3.73
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 7