3-[(2-fluoroethyl)sulfamoyl]-N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]benzamide

• ChemBase编号: 376821
• 分子式: C16H21FN4O3S
• 平均质量: 368.4263432
• 单一同位素质量: 368.13183977
• SMILES: S(=O)(=O)(c1cc(C(=O)N(CCc2cn(nc2)C)C)ccc1)NCCF
• Canonical SMILES: FCCNS(=O)(=O)c1cccc(c1)C(=O)N(CCc1cnn(c1)C)C
• InChI: InChI=1S/C16H21FN4O3S/c1-20(9-6-13-11-18-21(2)12-13)16(22)14-4-3-5-15(10-14)25(23,24)19-8-7-17/h3-5,10-12,19H,6-9H2,1-2H3
• InChIKey: LJJQFTSRJLMXIE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.3737755
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.74277574
• LogD (pH = 7.4): 0.7388648
• Log P: 0.7429292
• 摩尔折射率: 104.8556 cm^3
• 极化性: 35.608284 Å^3
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.07
• LOG S: -3.26
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 7