N-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}-4-sulfamoylbenzamide

• ChemBase编号: 708409
• 分子式: C13H16N4O3S2
• 平均质量: 340.42114
• 单一同位素质量: 340.06638239
• SMILES: S(=O)(=O)(c1ccc(C(=O)NCc2n(c(nc2)SC)C)cc1)N
• Canonical SMILES: CSc1ncc(n1C)CNC(=O)c1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C13H16N4O3S2/c1-17-10(8-16-13(17)21-2)7-15-12(18)9-3-5-11(6-4-9)22(14,19)20/h3-6,8H,7H2,1-2H3,(H,15,18)(H2,14,19,20)
• InChIKey: OPQQMPFKCBUWIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}-4-sulfamoylbenzamide
• IUPAC传统名: N-{[3-methyl-2-(methylsulfanyl)imidazol-4-yl]methyl}-4-sulfamoylbenzamide
• 别名: 4-(aminosulfonyl)-N-{[1-methyl-2-(methylthio)-1H-imidazol-5-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 9.949161
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6209811
• LogD (pH = 7.4): 0.71329457
• Log P: 0.7157404
• 摩尔折射率: 86.7648 cm^3
• 极化性: 33.42391 Å^3
• 极化表面积: 107.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.42
• LOG S: -2.04
• 极化表面积: 107.08 Å^2
• 可自由旋转的化学键: 5