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

• ChemBase编号: 616418
• 分子式: C17H28N8O
• 平均质量: 360.45722
• 单一同位素质量: 360.23860756
• SMILES: c1(nnn(c1)CCC1NCCCC1)C(=O)NCCCn1nc(nc1C)C
• Canonical SMILES: Cc1nn(c(n1)C)CCCNC(=O)c1nnn(c1)CCC1CCCCN1
• InChI: InChI=1S/C17H28N8O/c1-13-20-14(2)25(22-13)10-5-9-19-17(26)16-12-24(23-21-16)11-7-15-6-3-4-8-18-15/h12,15,18H,3-11H2,1-2H3,(H,19,26)
• InChIKey: OTYGVWPQCDUSJN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.752501
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.3353376
• LogD (pH = 7.4): -2.837592
• Log P: -0.1450904
• 摩尔折射率: 122.4205 cm^3
• 极化性: 37.328674 Å^3
• 极化表面积: 102.55 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: 2
• Log P: -0.83
• LOG S: -2.43
• 极化表面积: 102.55 Å^2
• 可自由旋转的化学键: 8