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

• ChemBase编号: 742212
• 分子式: C15H24N8O
• 平均质量: 332.40406
• 单一同位素质量: 332.20730743
• SMILES: c1(nnn(c1)CCN1CCNCC1)C(=O)NCc1cn(nc1)CC
• Canonical SMILES: CCn1ncc(c1)CNC(=O)c1nnn(c1)CCN1CCNCC1
• InChI: InChI=1S/C15H24N8O/c1-2-22-11-13(10-18-22)9-17-15(24)14-12-23(20-19-14)8-7-21-5-3-16-4-6-21/h10-12,16H,2-9H2,1H3,(H,17,24)
• InChIKey: ZSSMFHZOAMKOHO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.60541
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.6744697
• LogD (pH = 7.4): -2.3518715
• Log P: -0.52774596
• 摩尔折射率: 113.9606 cm^3
• 极化性: 34.282368 Å^3
• 极化表面积: 92.9 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: -1.27
• LOG S: -1.85
• 极化表面积: 92.9 Å^2
• 可自由旋转的化学键: 7