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

• ChemBase编号: 418119
• 分子式: C20H20N6O2
• 平均质量: 376.4118
• 单一同位素质量: 376.16477391
• SMILES: N1(C(=O)c2ccc(n3nnnc3)cc2)CC(=O)N(CC1C)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CC(C)N(CC1=O)C(=O)c1ccc(cc1)n1cnnn1
• InChI: InChI=1S/C20H20N6O2/c1-14-3-7-17(8-4-14)25-11-15(2)24(12-19(25)27)20(28)16-5-9-18(10-6-16)26-13-21-22-23-26/h3-10,13,15H,11-12H2,1-2H3
• InChIKey: PSOIVKVPOUDYAL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.283332
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8434852
• LogD (pH = 7.4): 1.8434852
• Log P: 1.8434854
• 摩尔折射率: 106.8335 cm^3
• 极化性: 39.534473 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: 0.98
• LOG S: -2.78
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 3