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

• ChemBase编号: 362676
• 分子式: C20H20N6O2
• 平均质量: 376.4118
• 单一同位素质量: 376.16477391
• SMILES: n1c(nnn1C)c1ccc(C(=O)N2CC(=O)N(CC2)c2ccc(cc2)C)cc1
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1=O)C(=O)c1ccc(cc1)c1nnn(n1)C
• InChI: InChI=1S/C20H20N6O2/c1-14-3-9-17(10-4-14)26-12-11-25(13-18(26)27)20(28)16-7-5-15(6-8-16)19-21-23-24(2)22-19/h3-10H,11-13H2,1-2H3
• InChIKey: IRMZSSUHNAARFO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.294955
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.618347
• LogD (pH = 7.4): 2.618347
• Log P: 2.618347
• 摩尔折射率: 128.058 cm^3
• 极化性: 39.45708 Å^3
• 极化表面积: 84.22 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: 5
• 质子供体: 0
• Log P: 1.23
• LOG S: -3.0
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 3