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

• ChemBase编号: 485357
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: N1(C(=O)c2c(c3nc[nH]n3)cccc2)CC(=O)N(CC1C)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CC(C)N(CC1=O)C(=O)c1ccccc1c1nc[nH]n1
• InChI: InChI=1S/C21H21N5O2/c1-14-7-9-16(10-8-14)26-11-15(2)25(12-19(26)27)21(28)18-6-4-3-5-17(18)20-22-13-23-24-20/h3-10,13,15H,11-12H2,1-2H3,(H,22,23,24)
• InChIKey: ARMCOSUHNITSLN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.821509
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8034415
• LogD (pH = 7.4): 2.7878382
• Log P: 2.8036842
• 摩尔折射率: 118.1712 cm^3
• 极化性: 40.39912 Å^3
• 极化表面积: 82.19 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: 1
• Log P: 1.05
• LOG S: -2.83
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 3