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

• ChemBase编号: 856246
• 分子式: C15H19FN4O3S
• 平均质量: 354.3997632
• 单一同位素质量: 354.11618971
• SMILES: S(=O)(=O)(c1cc(C(=O)NCc2n(cnc2)CC(C)C)c(cc1)F)N
• Canonical SMILES: CC(Cn1cncc1CNC(=O)c1cc(ccc1F)S(=O)(=O)N)C
• InChI: InChI=1S/C15H19FN4O3S/c1-10(2)8-20-9-18-6-11(20)7-19-15(21)13-5-12(24(17,22)23)3-4-14(13)16/h3-6,9-10H,7-8H2,1-2H3,(H,19,21)(H2,17,22,23)
• InChIKey: RJZKWJRCCRRZJU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.551453
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.3149802
• LogD (pH = 7.4): 0.7550481
• Log P: 0.7902783
• 摩尔折射率: 88.4932 cm^3
• 极化性: 33.762554 Å^3
• 极化表面积: 107.08 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: 4
• 质子供体: 2
• Log P: 0.6
• LOG S: -2.3
• 极化表面积: 107.08 Å^2
• 可自由旋转的化学键: 6