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

• ChemBase编号: 653689
• 分子式: C14H16F2N4O3S
• 平均质量: 358.3636464
• 单一同位素质量: 358.09111783
• SMILES: S(=O)(=O)(NCC(F)F)c1ccc(C(=O)NCc2cn(nc2)C)cc1
• Canonical SMILES: FC(CNS(=O)(=O)c1ccc(cc1)C(=O)NCc1cnn(c1)C)F
• InChI: InChI=1S/C14H16F2N4O3S/c1-20-9-10(7-18-20)6-17-14(21)11-2-4-12(5-3-11)24(22,23)19-8-13(15)16/h2-5,7,9,13,19H,6,8H2,1H3,(H,17,21)
• InChIKey: JPYGCUVCKHJBBF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.879814
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.49569675
• LogD (pH = 7.4): 0.48342067
• Log P: 0.49593794
• 摩尔折射率: 95.1641 cm^3
• 极化性: 31.792122 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: 0.64
• LOG S: -2.36
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 5