1-[(diethylcarbamoyl)methyl]-N-[2-(piperazin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 642589
• 分子式: C15H27N7O2
• 平均质量: 337.42058
• 单一同位素质量: 337.22262314
• SMILES: c1(nnn(c1)CC(=O)N(CC)CC)C(=O)NCCN1CCNCC1
• Canonical SMILES: CCN(C(=O)Cn1nnc(c1)C(=O)NCCN1CCNCC1)CC
• InChI: InChI=1S/C15H27N7O2/c1-3-21(4-2)14(23)12-22-11-13(18-19-22)15(24)17-7-10-20-8-5-16-6-9-20/h11,16H,3-10,12H2,1-2H3,(H,17,24)
• InChIKey: CHJGJBMSIUMDDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(diethylcarbamoyl)methyl]-N-[2-(piperazin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(diethylcarbamoyl)methyl]-N-[2-(piperazin-1-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-[2-(diethylamino)-2-oxoethyl]-N-[2-(1-piperazinyl)ethyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.699717
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.3287263
• LogD (pH = 7.4): -3.0141802
• Log P: -1.2048783
• 摩尔折射率: 102.8934 cm^3
• 极化性: 34.78808 Å^3
• 极化表面积: 95.39 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: -2.14
• LOG S: -1.14
• 极化表面积: 95.39 Å^2
• 可自由旋转的化学键: 8