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

• ChemBase编号: 830535
• 分子式: C16H26N8O
• 平均质量: 346.43064
• 单一同位素质量: 346.22295749
• SMILES: c1(nnn(c1)CCC1NCCCC1)C(=O)NCCn1nc(nc1C)C
• Canonical SMILES: Cc1nn(c(n1)C)CCNC(=O)c1nnn(c1)CCC1CCCCN1
• InChI: InChI=1S/C16H26N8O/c1-12-19-13(2)24(21-12)10-8-18-16(25)15-11-23(22-20-15)9-6-14-5-3-4-7-17-14/h11,14,17H,3-10H2,1-2H3,(H,18,25)
• InChIKey: BRRCOCNCEOAXPL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.73278
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.4083703
• LogD (pH = 7.4): -2.910615
• Log P: -0.22107235
• 摩尔折射率: 117.5551 cm^3
• 极化性: 35.49619 Å^3
• 极化表面积: 102.55 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: 6
• 质子供体: 2
• Log P: -1.04
• LOG S: -2.15
• 极化表面积: 102.55 Å^2
• 可自由旋转的化学键: 7