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

• ChemBase编号: 445105
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: N1(C(=O)c2cc(n3cnnc3)ccc2)CC(=O)N(CC1C)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CC(C)N(CC1=O)C(=O)c1cccc(c1)n1cnnc1
• InChI: InChI=1S/C21H21N5O2/c1-15-6-8-18(9-7-15)26-11-16(2)25(12-20(26)27)21(28)17-4-3-5-19(10-17)24-13-22-23-14-24/h3-10,13-14,16H,11-12H2,1-2H3
• InChIKey: RPJFCEIOHQYCHF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.283332
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.608638
• LogD (pH = 7.4): 1.608772
• Log P: 1.6087738
• 摩尔折射率: 118.0632 cm^3
• 极化性: 40.39926 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: 1.22
• LOG S: -2.98
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 3