1-[2-(piperidin-2-yl)ethyl]-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 472949
• 分子式: C14H22N8OS
• 平均质量: 350.44248
• 单一同位素质量: 350.16372836
• SMILES: c1(nnn(c1)CCC1NCCCC1)C(=O)NCCSc1[nH]nnc1
• Canonical SMILES: O=C(c1nnn(c1)CCC1CCCCN1)NCCSc1cnn[nH]1
• InChI: InChI=1S/C14H22N8OS/c23-14(16-6-8-24-13-9-17-20-19-13)12-10-22(21-18-12)7-4-11-3-1-2-5-15-11/h9-11,15H,1-8H2,(H,16,23)(H,17,19,20)
• InChIKey: YQLHTPKLENUIQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(piperidin-2-yl)ethyl]-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[2-(piperidin-2-yl)ethyl]-N-[2-(3H-1,2,3-triazol-4-ylsulfanyl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-piperidin-2-ylethyl)-N-[2-(1H-1,2,3-triazol-5-ylthio)ethyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 7.563246
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.8673499
• LogD (pH = 7.4): -1.8237082
• Log P: -1.4631977
• 摩尔折射率: 104.6723 cm^3
• 极化性: 35.054832 Å^3
• 极化表面积: 113.41 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -0.28
• LOG S: -2.83
• 极化表面积: 113.41 Å^2
• 可自由旋转的化学键: 8