N-(2,2-difluoroethyl)-4-{[(1-methyl-1H-pyrazol-4-yl)methyl]sulfamoyl}benzamide

• ChemBase编号: 457599
• 分子式: C14H16F2N4O3S
• 平均质量: 358.3636464
• 单一同位素质量: 358.09111783
• SMILES: S(=O)(=O)(NCc1cn(nc1)C)c1ccc(C(=O)NCC(F)F)cc1
• Canonical SMILES: FC(CNC(=O)c1ccc(cc1)S(=O)(=O)NCc1cnn(c1)C)F
• InChI: InChI=1S/C14H16F2N4O3S/c1-20-9-10(6-18-20)7-19-24(22,23)12-4-2-11(3-5-12)14(21)17-8-13(15)16/h2-6,9,13,19H,7-8H2,1H3,(H,17,21)
• InChIKey: ZCNGIUCOYQJOQT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.882739
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.49584237
• LogD (pH = 7.4): 0.49467316
• Log P: 0.49593794
• 摩尔折射率: 95.1641 cm^3
• 极化性: 31.792011 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: 0.33
• LOG S: -3.4
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 5