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

• ChemBase编号: 668044
• 分子式: C20H20N6O2
• 平均质量: 376.4118
• 单一同位素质量: 376.16477391
• SMILES: N1(C(=O)c2c(c3nnn[nH]3)cccc2)CC(=O)N(CC1C)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)N1CC(C)N(CC1=O)C(=O)c1ccccc1c1[nH]nnn1
• InChI: InChI=1S/C20H20N6O2/c1-13-6-5-7-15(10-13)26-11-14(2)25(12-18(26)27)20(28)17-9-4-3-8-16(17)19-21-23-24-22-19/h3-10,14H,11-12H2,1-2H3,(H,21,22,23,24)
• InChIKey: YFWFHYSQPDPKNG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.1329427
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.89699686
• LogD (pH = 7.4): 0.48414233
• Log P: 2.086621
• 摩尔折射率: 117.2608 cm^3
• 极化性: 39.54552 Å^3
• 极化表面积: 95.08 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: 1
• Log P: 0.98
• LOG S: -2.78
• 极化表面积: 95.08 Å^2
• 可自由旋转的化学键: 3