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

• ChemBase编号: 680064
• 分子式: C16H21FN4O3S
• 平均质量: 368.4263432
• 单一同位素质量: 368.13183977
• SMILES: S(=O)(=O)(NC(c1cn(nc1)C)CC)c1cc(C(=O)NCCF)ccc1
• Canonical SMILES: FCCNC(=O)c1cccc(c1)S(=O)(=O)NC(c1cnn(c1)C)CC
• InChI: InChI=1S/C16H21FN4O3S/c1-3-15(13-10-19-21(2)11-13)20-25(23,24)14-6-4-5-12(9-14)16(22)18-8-7-17/h4-6,9-11,15,20H,3,7-8H2,1-2H3,(H,18,22)
• InChIKey: PGKYNJLKYXJWGF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.858937
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1695971
• LogD (pH = 7.4): 1.1683536
• Log P: 1.1696894
• 摩尔折射率: 104.1467 cm^3
• 极化性: 35.606247 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: 0.96
• LOG S: -2.71
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 7