2-[5-(6-oxopiperazin-2-yl)-1-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]acetamide

• ChemBase编号: 330713
• 分子式: C15H15F3N6O2
• 平均质量: 368.3138096
• 单一同位素质量: 368.12085841
• SMILES: c1(n(nc(n1)CC(=O)N)c1ccc(C(F)(F)F)cc1)C1NC(=O)CNC1
• Canonical SMILES: NC(=O)Cc1nn(c(n1)C1CNCC(=O)N1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C15H15F3N6O2/c16-15(17,18)8-1-3-9(4-2-8)24-14(10-6-20-7-13(26)21-10)22-12(23-24)5-11(19)25/h1-4,10,20H,5-7H2,(H2,19,25)(H,21,26)
• InChIKey: AQICFOJAPXUNNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(6-oxopiperazin-2-yl)-1-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]acetamide
• IUPAC传统名: 2-[5-(6-oxopiperazin-2-yl)-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]acetamide
• 别名: 2-{5-(6-oxopiperazin-2-yl)-1-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 9.478488
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.45103276
• LogD (pH = 7.4): 0.37633702
• Log P: 0.41505215
• 摩尔折射率: 85.513 cm^3
• 极化性: 32.03043 Å^3
• 极化表面积: 114.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.93
• LOG S: -2.4
• 极化表面积: 114.93 Å^2
• 可自由旋转的化学键: 5