4-[4-(1H-1,2,3-benzotriazole-5-carbonyl)-5-methyl-2-oxopiperazin-1-yl]benzonitrile

• ChemBase编号: 507342
• 分子式: C19H16N6O2
• 平均质量: 360.36934
• 单一同位素质量: 360.13347378
• SMILES: N1(C(=O)c2cc3nn[nH]c3cc2)CC(=O)N(CC1C)c1ccc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)N1CC(C)N(CC1=O)C(=O)c1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C19H16N6O2/c1-12-10-25(15-5-2-13(9-20)3-6-15)18(26)11-24(12)19(27)14-4-7-16-17(8-14)22-23-21-16/h2-8,12H,10-11H2,1H3,(H,21,22,23)
• InChIKey: SNZQMBMURXNKFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(1H-1,2,3-benzotriazole-5-carbonyl)-5-methyl-2-oxopiperazin-1-yl]benzonitrile
• IUPAC传统名: 4-[4-(1H-1,2,3-benzotriazole-5-carbonyl)-5-methyl-2-oxopiperazin-1-yl]benzonitrile
• 别名: 4-[4-(1H-1,2,3-benzotriazol-5-ylcarbonyl)-5-methyl-2-oxo-1-piperazinyl]benzonitrile

理论计算性质

JChem

• Acid pKa: 8.201
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4759285
• LogD (pH = 7.4): 1.4146925
• Log P: 1.4767722
• 摩尔折射率: 98.5791 cm^3
• 极化性: 37.70991 Å^3
• 极化表面积: 105.98 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.1
• LOG S: -3.03
• 极化表面积: 105.98 Å^2
• 可自由旋转的化学键: 2