2-fluoro-5-sulfamoyl-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]benzamide

• ChemBase编号: 853817
• 分子式: C11H12FN5O3S2
• 平均质量: 345.3730832
• 单一同位素质量: 345.03655949
• SMILES: S(=O)(=O)(c1cc(C(=O)NCCSc2[nH]nnc2)c(cc1)F)N
• Canonical SMILES: O=C(c1cc(ccc1F)S(=O)(=O)N)NCCSc1cnn[nH]1
• InChI: InChI=1S/C11H12FN5O3S2/c12-9-2-1-7(22(13,19)20)5-8(9)11(18)14-3-4-21-10-6-15-17-16-10/h1-2,5-6H,3-4H2,(H,14,18)(H2,13,19,20)(H,15,16,17)
• InChIKey: GPDZTCPJIWFVQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-5-sulfamoyl-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]benzamide
• IUPAC传统名: 2-fluoro-5-sulfamoyl-N-[2-(3H-1,2,3-triazol-4-ylsulfanyl)ethyl]benzamide
• 别名: 5-(aminosulfonyl)-2-fluoro-N-[2-(1H-1,2,3-triazol-5-ylthio)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 7.5594335
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.024531342
• LogD (pH = 7.4): -0.24311192
• Log P: -0.020853372
• 摩尔折射率: 80.7562 cm^3
• 极化性: 30.626894 Å^3
• 极化表面积: 130.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.03
• LOG S: -3.05
• 极化表面积: 130.83 Å^2
• 可自由旋转的化学键: 6