2-fluoro-N-[1-(pyrazin-2-yl)propan-2-yl]-5-sulfamoylbenzamide

• ChemBase编号: 592276
• 分子式: C14H15FN4O3S
• 平均质量: 338.3573032
• 单一同位素质量: 338.08488958
• SMILES: S(=O)(=O)(c1cc(C(=O)NC(Cc2nccnc2)C)c(cc1)F)N
• Canonical SMILES: CC(NC(=O)c1cc(ccc1F)S(=O)(=O)N)Cc1cnccn1
• InChI: InChI=1S/C14H15FN4O3S/c1-9(6-10-8-17-4-5-18-10)19-14(20)12-7-11(23(16,21)22)2-3-13(12)15/h2-5,7-9H,6H2,1H3,(H,19,20)(H2,16,21,22)
• InChIKey: VZMDKCHYDQPATD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-N-[1-(pyrazin-2-yl)propan-2-yl]-5-sulfamoylbenzamide
• IUPAC传统名: 2-fluoro-N-[1-(pyrazin-2-yl)propan-2-yl]-5-sulfamoylbenzamide
• 别名: 5-(aminosulfonyl)-2-fluoro-N-[1-methyl-2-(2-pyrazinyl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.551504
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.17955573
• LogD (pH = 7.4): -0.18222117
• Log P: -0.17951721
• 摩尔折射率: 81.3022 cm^3
• 极化性: 31.572699 Å^3
• 极化表面积: 115.04 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: 5
• 质子供体: 2
• Log P: -0.61
• LOG S: -2.46
• 极化表面积: 115.04 Å^2
• 可自由旋转的化学键: 5