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

• ChemBase编号: 635169
• 分子式: C20H20N6O2
• 平均质量: 376.4118
• 单一同位素质量: 376.16477391
• SMILES: n1(nnnc1C)c1cc(C(=O)N2CC(=O)N(c3c(C)cccc3)CC2)ccc1
• Canonical SMILES: O=C1CN(CCN1c1ccccc1C)C(=O)c1cccc(c1)n1nnnc1C
• InChI: InChI=1S/C20H20N6O2/c1-14-6-3-4-9-18(14)25-11-10-24(13-19(25)27)20(28)16-7-5-8-17(12-16)26-15(2)21-22-23-26/h3-9,12H,10-11,13H2,1-2H3
• InChIKey: XGZSEPNIFUDFPT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.290221
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5499747
• LogD (pH = 7.4): 1.5499749
• Log P: 1.549975
• 摩尔折射率: 106.8554 cm^3
• 极化性: 39.457493 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: 0.8
• LOG S: -2.63
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 3