3-{[1-(1,3-dimethyl-1H-pyrazol-4-yl)ethyl]sulfamoyl}-N-(2-fluoroethyl)benzamide

• ChemBase编号: 845215
• 分子式: C16H21FN4O3S
• 平均质量: 368.4263432
• 单一同位素质量: 368.13183977
• SMILES: S(=O)(=O)(NC(c1c(nn(c1)C)C)C)c1cc(C(=O)NCCF)ccc1
• Canonical SMILES: FCCNC(=O)c1cccc(c1)S(=O)(=O)NC(c1cn(nc1C)C)C
• InChI: InChI=1S/C16H21FN4O3S/c1-11-15(10-21(3)19-11)12(2)20-25(23,24)14-6-4-5-13(9-14)16(22)18-8-7-17/h4-6,9-10,12,20H,7-8H2,1-3H3,(H,18,22)
• InChIKey: KSSKXYZFDOMQOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(1,3-dimethyl-1H-pyrazol-4-yl)ethyl]sulfamoyl}-N-(2-fluoroethyl)benzamide
• IUPAC传统名: 3-{[1-(1,3-dimethylpyrazol-4-yl)ethyl]sulfamoyl}-N-(2-fluoroethyl)benzamide
• 别名: 3-({[1-(1,3-dimethyl-1H-pyrazol-4-yl)ethyl]amino}sulfonyl)-N-(2-fluoroethyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.859755
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.77785003
• LogD (pH = 7.4): 0.7771964
• Log P: 0.77853715
• 摩尔折射率: 104.2142 cm^3
• 极化性: 35.530624 Å^3
• 极化表面积: 93.09 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: 0.89
• LOG S: -2.65
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 6