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

• ChemBase编号: 329084
• 分子式: C15H25N9O
• 平均质量: 347.4187
• 单一同位素质量: 347.21820647
• SMILES: c1(nnn(c1)CCN1CCNCC1)C(=O)NC(c1ncnn1CC)C
• Canonical SMILES: CCn1ncnc1C(NC(=O)c1nnn(c1)CCN1CCNCC1)C
• InChI: InChI=1S/C15H25N9O/c1-3-24-14(17-11-18-24)12(2)19-15(25)13-10-23(21-20-13)9-8-22-6-4-16-5-7-22/h10-12,16H,3-9H2,1-2H3,(H,19,25)
• InChIKey: VYABQUWHGAWOOD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.687574
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.719004
• LogD (pH = 7.4): -2.396464
• Log P: -0.57233495
• 摩尔折射率: 116.9556 cm^3
• 极化性: 35.267704 Å^3
• 极化表面积: 105.79 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: 7
• 质子供体: 2
• Log P: -1.64
• LOG S: -1.64
• 极化表面积: 105.79 Å^2
• 可自由旋转的化学键: 7