4-{5H,6H,7H,8H-imidazo[1,5-a]pyrazine-7-sulfonyl}-5-methyl-2,1,3-benzothiadiazole

• ChemBase编号: 704058
• 分子式: C13H13N5O2S2
• 平均质量: 335.40462
• 单一同位素质量: 335.05106668
• SMILES: S(=O)(=O)(c1c2c(nsn2)ccc1C)N1Cc2n(cnc2)CC1
• Canonical SMILES: Cc1ccc2c(c1S(=O)(=O)N1CCn3c(C1)cnc3)nsn2
• InChI: InChI=1S/C13H13N5O2S2/c1-9-2-3-11-12(16-21-15-11)13(9)22(19,20)18-5-4-17-8-14-6-10(17)7-18/h2-3,6,8H,4-5,7H2,1H3
• InChIKey: KWSJXVJNHXJINA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5H,6H,7H,8H-imidazo[1,5-a]pyrazine-7-sulfonyl}-5-methyl-2,1,3-benzothiadiazole
• IUPAC传统名: 4-{5H,6H,8H-imidazo[1,5-a]pyrazine-7-sulfonyl}-5-methyl-2,1,3-benzothiadiazole
• 别名: 4-(5,6-dihydroimidazo[1,5-a]pyrazin-7(8H)-ylsulfonyl)-5-methyl-2,1,3-benzothiadiazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.79053634
• LogD (pH = 7.4): 1.2306063
• Log P: 1.2618345
• 摩尔折射率: 83.9055 cm^3
• 极化性: 33.102325 Å^3
• 极化表面积: 80.98 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.92
• LOG S: -2.43
• 极化表面积: 80.98 Å^2
• 可自由旋转的化学键: 1