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

• ChemBase编号: 783202
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: C(=O)(c1c(n2ncnc2)cccc1)N1CC(=O)N(c2cc(cc(c2)C)C)CC1
• Canonical SMILES: Cc1cc(C)cc(c1)N1CCN(CC1=O)C(=O)c1ccccc1n1cncn1
• InChI: InChI=1S/C21H21N5O2/c1-15-9-16(2)11-17(10-15)25-8-7-24(12-20(25)27)21(28)18-5-3-4-6-19(18)26-14-22-13-23-26/h3-6,9-11,13-14H,7-8,12H2,1-2H3
• InChIKey: UKJICPZAARMQEM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.29124
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3021097
• LogD (pH = 7.4): 2.3022048
• Log P: 2.3022063
• 摩尔折射率: 108.0568 cm^3
• 极化性: 40.316483 Å^3
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.19
• LOG S: -2.95
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 3