N-{2-[(3-methylpyridin-4-yl)amino]ethyl}-1-[2-(piperazin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 640022
• 分子式: C17H26N8O
• 平均质量: 358.44134
• 单一同位素质量: 358.22295749
• SMILES: c1(nnn(c1)CCN1CCNCC1)C(=O)NCCNc1c(cncc1)C
• Canonical SMILES: O=C(c1nnn(c1)CCN1CCNCC1)NCCNc1ccncc1C
• InChI: InChI=1S/C17H26N8O/c1-14-12-19-3-2-15(14)20-4-5-21-17(26)16-13-25(23-22-16)11-10-24-8-6-18-7-9-24/h2-3,12-13,18H,4-11H2,1H3,(H,19,20)(H,21,26)
• InChIKey: GAJOXCUBGRHICU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.716317
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -4.597895
• LogD (pH = 7.4): -3.223007
• Log P: -0.46663916
• 摩尔折射率: 112.8631 cm^3
• 极化性: 37.701042 Å^3
• 极化表面积: 100.0 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: 3
• Log P: -0.51
• LOG S: -2.69
• 极化表面积: 100.0 Å^2
• 可自由旋转的化学键: 8