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

• ChemBase编号: 709096
• 分子式: C16H23N7O
• 平均质量: 329.40012
• 单一同位素质量: 329.19640839
• SMILES: c1(nnn(c1)CCN1CCNCC1)C(=O)NCCc1cnccc1
• Canonical SMILES: O=C(c1nnn(c1)CCN1CCNCC1)NCCc1cccnc1
• InChI: InChI=1S/C16H23N7O/c24-16(19-5-3-14-2-1-4-18-12-14)15-13-23(21-20-15)11-10-22-8-6-17-7-9-22/h1-2,4,12-13,17H,3,5-11H2,(H,19,24)
• InChIKey: YDJRAUNVLXAYBL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.727306
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.4789941
• LogD (pH = 7.4): -2.0668983
• Log P: -0.24142522
• 摩尔折射率: 102.9067 cm^3
• 极化性: 34.79013 Å^3
• 极化表面积: 87.97 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: -1.31
• LOG S: -0.49
• 极化表面积: 87.97 Å^2
• 可自由旋转的化学键: 7