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

• ChemBase编号: 485653
• 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)NC(c2cn(nc2)C)CC)ccc1)NCCF
• Canonical SMILES: FCCNS(=O)(=O)c1cccc(c1)C(=O)NC(c1cnn(c1)C)CC
• InChI: InChI=1S/C16H21FN4O3S/c1-3-15(13-10-18-21(2)11-13)20-16(22)12-5-4-6-14(9-12)25(23,24)19-8-7-17/h4-6,9-11,15,19H,3,7-8H2,1-2H3,(H,20,22)
• InChIKey: DOUJEYFAFVOOJI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.375424
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1695616
• LogD (pH = 7.4): 1.1656406
• Log P: 1.1696894
• 摩尔折射率: 104.1467 cm^3
• 极化性: 35.60635 Å^3
• 极化表面积: 93.09 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: 2
• Log P: 1.27
• LOG S: -2.97
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 7