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

• ChemBase编号: 524455
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: N1(C(=O)CN(C(=O)c2cc(n3cnnc3)ccc2)CC1)c1cc(cc(c1)C)C
• Canonical SMILES: Cc1cc(C)cc(c1)N1CCN(CC1=O)C(=O)c1cccc(c1)n1cnnc1
• InChI: InChI=1S/C21H21N5O2/c1-15-8-16(2)10-19(9-15)26-7-6-24(12-20(26)27)21(28)17-4-3-5-18(11-17)25-13-22-23-14-25/h3-5,8-11,13-14H,6-7,12H2,1-2H3
• InChIKey: XKFGCNGZQZGMBJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.291276
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7054844
• LogD (pH = 7.4): 1.7056184
• Log P: 1.7056202
• 摩尔折射率: 118.6856 cm^3
• 极化性: 40.322983 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: 2.64
• LOG S: -4.2
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 3