1-(3-ethylpiperazin-1-yl)-2-[3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]ethan-1-one

• ChemBase编号: 634709
• 分子式: C15H20N6O
• 平均质量: 300.3589
• 单一同位素质量: 300.16985929
• SMILES: n1c(n[nH]c1CC(=O)N1CC(NCC1)CC)c1ccncc1
• Canonical SMILES: CCC1NCCN(C1)C(=O)Cc1[nH]nc(n1)c1ccncc1
• InChI: InChI=1S/C15H20N6O/c1-2-12-10-21(8-7-17-12)14(22)9-13-18-15(20-19-13)11-3-5-16-6-4-11/h3-6,12,17H,2,7-10H2,1H3,(H,18,19,20)
• InChIKey: QUPDKXPMACKYCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-ethylpiperazin-1-yl)-2-[3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]ethan-1-one
• IUPAC传统名: 1-(3-ethylpiperazin-1-yl)-2-[5-(pyridin-4-yl)-2H-1,2,4-triazol-3-yl]ethanone
• 别名: 3-ethyl-1-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)acetyl]piperazine

理论计算性质

JChem

• Acid pKa: 8.366105
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6745745
• LogD (pH = 7.4): 0.0026131936
• Log P: 0.23923814
• 摩尔折射率: 94.2723 cm^3
• 极化性: 32.372883 Å^3
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.62
• LOG S: -1.92
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 4