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

• ChemBase编号: 557411
• 分子式: C15H22N8O
• 平均质量: 330.38818
• 单一同位素质量: 330.19165736
• SMILES: c1(nnn(c1)CCN1CCNCC1)C(=O)NC(c1ncncc1)C
• Canonical SMILES: O=C(c1nnn(c1)CCN1CCNCC1)NC(c1ccncn1)C
• InChI: InChI=1S/C15H22N8O/c1-12(13-2-3-17-11-18-13)19-15(24)14-10-23(21-20-14)9-8-22-6-4-16-5-7-22/h2-3,10-12,16H,4-9H2,1H3,(H,19,24)
• InChIKey: FRHTVCGMHQTJOA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.662041
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.7323442
• LogD (pH = 7.4): -2.409815
• Log P: -0.58568823
• 摩尔折射率: 100.9446 cm^3
• 极化性: 33.923042 Å^3
• 极化表面积: 100.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -1.95
• LOG S: -1.25
• 极化表面积: 100.86 Å^2
• 可自由旋转的化学键: 6