2-[4-(2,1,3-benzothiadiazol-5-ylmethyl)-5-methyl-2-oxopiperazin-1-yl]benzonitrile

• ChemBase编号: 836493
• 分子式: C19H17N5OS
• 平均质量: 363.43618
• 单一同位素质量: 363.11538119
• SMILES: N1(C(=O)CN(C(C1)C)Cc1cc2c(nsn2)cc1)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1N1CC(C)N(CC1=O)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C19H17N5OS/c1-13-10-24(18-5-3-2-4-15(18)9-20)19(25)12-23(13)11-14-6-7-16-17(8-14)22-26-21-16/h2-8,13H,10-12H2,1H3
• InChIKey: MDTOMUNOJOJTQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2,1,3-benzothiadiazol-5-ylmethyl)-5-methyl-2-oxopiperazin-1-yl]benzonitrile
• IUPAC传统名: 2-[4-(2,1,3-benzothiadiazol-5-ylmethyl)-5-methyl-2-oxopiperazin-1-yl]benzonitrile
• 别名: 2-[4-(2,1,3-benzothiadiazol-5-ylmethyl)-5-methyl-2-oxo-1-piperazinyl]benzonitrile

理论计算性质

JChem

• Acid pKa: 17.490877
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7904623
• LogD (pH = 7.4): 2.9336019
• Log P: 2.935769
• 摩尔折射率: 100.7323 cm^3
• 极化性: 39.255642 Å^3
• 极化表面积: 73.12 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: 2.52
• LOG S: -4.27
• 极化表面积: 73.12 Å^2
• 可自由旋转的化学键: 3