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

• ChemBase编号: 694059
• 分子式: C17H18N8O2
• 平均质量: 366.37722
• 单一同位素质量: 366.15527186
• SMILES: c1(c(n2nnnc2)n[nH]c1)C(=O)N1CC(=O)N(CC1C)c1c(C)cccc1
• Canonical SMILES: CC1CN(C(=O)CN1C(=O)c1c[nH]nc1n1cnnn1)c1ccccc1C
• InChI: InChI=1S/C17H18N8O2/c1-11-5-3-4-6-14(11)24-8-12(2)23(9-15(24)26)17(27)13-7-18-20-16(13)25-10-19-21-22-25/h3-7,10,12H,8-9H2,1-2H3,(H,18,20)
• InChIKey: PJLPWKNCOUPHLD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.901844
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.74211
• LogD (pH = 7.4): 0.7421253
• Log P: 0.7421268
• 摩尔折射率: 100.8344 cm^3
• 极化性: 35.774128 Å^3
• 极化表面积: 112.9 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: 6
• 质子供体: 1
• Log P: -0.5
• LOG S: -2.75
• 极化表面积: 112.9 Å^2
• 可自由旋转的化学键: 3