2-(5-phenyl-4H-1,2,4-triazol-3-yl)-1-[4-(pyrimidin-2-yl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 691570
• 分子式: C18H19N7O
• 平均质量: 349.38976
• 单一同位素质量: 349.16510826
• SMILES: [nH]1c(nnc1CC(=O)N1CCN(c2ncccn2)CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCN(CC1)c1ncccn1)Cc1nnc([nH]1)c1ccccc1
• InChI: InChI=1S/C18H19N7O/c26-16(13-15-21-17(23-22-15)14-5-2-1-3-6-14)24-9-11-25(12-10-24)18-19-7-4-8-20-18/h1-8H,9-13H2,(H,21,22,23)
• InChIKey: DTGJLVUJEGQYDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-phenyl-4H-1,2,4-triazol-3-yl)-1-[4-(pyrimidin-2-yl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 2-(5-phenyl-4H-1,2,4-triazol-3-yl)-1-[4-(pyrimidin-2-yl)piperazin-1-yl]ethanone
• 别名: 2-{4-[(5-phenyl-4H-1,2,4-triazol-3-yl)acetyl]-1-piperazinyl}pyrimidine

理论计算性质

JChem

• Acid pKa: 9.352913
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0659536
• LogD (pH = 7.4): 1.0640305
• Log P: 1.0683125
• 摩尔折射率: 109.8899 cm^3
• 极化性: 37.010094 Å^3
• 极化表面积: 90.9 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: 1
• Log P: 1.06
• LOG S: -4.05
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 4