6-[1-(2,4-dimethylphenyl)-3-(phenoxymethyl)-1H-1,2,4-triazol-5-yl]piperazin-2-one

• ChemBase编号: 347410
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: n1(c(nc(n1)COc1ccccc1)C1NC(=O)CNC1)c1c(cc(cc1)C)C
• Canonical SMILES: O=C1CNCC(N1)c1nc(nn1c1ccc(cc1C)C)COc1ccccc1
• InChI: InChI=1S/C21H23N5O2/c1-14-8-9-18(15(2)10-14)26-21(17-11-22-12-20(27)23-17)24-19(25-26)13-28-16-6-4-3-5-7-16/h3-10,17,22H,11-13H2,1-2H3,(H,23,27)
• InChIKey: GIVXBUVMUWEIHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[1-(2,4-dimethylphenyl)-3-(phenoxymethyl)-1H-1,2,4-triazol-5-yl]piperazin-2-one
• IUPAC传统名: 6-[2-(2,4-dimethylphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]piperazin-2-one
• 别名: 6-[1-(2,4-dimethylphenyl)-3-(phenoxymethyl)-1H-1,2,4-triazol-5-yl]piperazin-2-one

理论计算性质

JChem

• Acid pKa: 11.1275425
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1206293
• LogD (pH = 7.4): 2.9505858
• Log P: 2.9839358
• 摩尔折射率: 107.4175 cm^3
• 极化性: 41.527374 Å^3
• 极化表面积: 81.07 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: 2
• Log P: 2.34
• LOG S: -3.95
• 极化表面积: 81.07 Å^2
• 可自由旋转的化学键: 5