({[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}sulfamoyl)dimethylamine

• ChemBase编号: 575423
• 分子式: C17H18FN5O2S
• 平均质量: 375.4205232
• 单一同位素质量: 375.11652406
• SMILES: c1(c(nc([nH]1)CNS(=O)(=O)N(C)C)c1cc(F)ccc1)c1ncccc1
• Canonical SMILES: Fc1cccc(c1)c1nc([nH]c1c1ccccn1)CNS(=O)(=O)N(C)C
• InChI: InChI=1S/C17H18FN5O2S/c1-23(2)26(24,25)20-11-15-21-16(12-6-5-7-13(18)10-12)17(22-15)14-8-3-4-9-19-14/h3-10,20H,11H2,1-2H3,(H,21,22)
• InChIKey: KFYXFUCQTWOBSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}sulfamoyl)dimethylamine
• IUPAC传统名: ({[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}sulfamoyl)dimethylamine
• 别名: N'-{[4-(3-fluorophenyl)-5-pyridin-2-yl-1H-imidazol-2-yl]methyl}-N,N-dimethylsulfamide

理论计算性质

JChem

• Acid pKa: 10.62056
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2439035
• LogD (pH = 7.4): 1.269503
• Log P: 1.2700758
• 摩尔折射率: 95.8915 cm^3
• 极化性: 40.14965 Å^3
• 极化表面积: 90.98 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: 4
• 质子供体: 2
• Log P: 2.0
• LOG S: -3.65
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 4