2-fluoro-N-[(5-methylpyrazin-2-yl)methyl]-5-sulfamoylbenzamide

• ChemBase编号: 666467
• 分子式: C13H13FN4O3S
• 平均质量: 324.3307232
• 单一同位素质量: 324.06923952
• SMILES: S(=O)(=O)(c1cc(C(=O)NCc2ncc(nc2)C)c(cc1)F)N
• Canonical SMILES: Cc1cnc(cn1)CNC(=O)c1cc(ccc1F)S(=O)(=O)N
• InChI: InChI=1S/C13H13FN4O3S/c1-8-5-17-9(6-16-8)7-18-13(19)11-4-10(22(15,20)21)2-3-12(11)14/h2-6H,7H2,1H3,(H,18,19)(H2,15,20,21)
• InChIKey: DKNAFQBRUCYJQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-N-[(5-methylpyrazin-2-yl)methyl]-5-sulfamoylbenzamide
• IUPAC传统名: 2-fluoro-N-[(5-methylpyrazin-2-yl)methyl]-5-sulfamoylbenzamide
• 别名: 5-(aminosulfonyl)-2-fluoro-N-[(5-methyl-2-pyrazinyl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.5508175
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.7017842
• LogD (pH = 7.4): -0.7044432
• Log P: -0.7017348
• 摩尔折射率: 76.7755 cm^3
• 极化性: 29.68103 Å^3
• 极化表面积: 115.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.42
• LOG S: -2.52
• 极化表面积: 115.04 Å^2
• 可自由旋转的化学键: 4