N-(2,2-difluoroethyl)-4-{[(5-methyl-1H-pyrazol-3-yl)methyl]sulfamoyl}benzamide

• ChemBase编号: 672427
• 分子式: C14H16F2N4O3S
• 平均质量: 358.3636464
• 单一同位素质量: 358.09111783
• SMILES: S(=O)(=O)(NCc1n[nH]c(c1)C)c1ccc(C(=O)NCC(F)F)cc1
• Canonical SMILES: FC(CNC(=O)c1ccc(cc1)S(=O)(=O)NCc1cc([nH]n1)C)F
• InChI: InChI=1S/C14H16F2N4O3S/c1-9-6-11(20-19-9)7-18-24(22,23)12-4-2-10(3-5-12)14(21)17-8-13(15)16/h2-6,13,18H,7-8H2,1H3,(H,17,21)(H,19,20)
• InChIKey: ROEMZCDWULVJHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,2-difluoroethyl)-4-{[(5-methyl-1H-pyrazol-3-yl)methyl]sulfamoyl}benzamide
• IUPAC传统名: N-(2,2-difluoroethyl)-4-{[(5-methyl-1H-pyrazol-3-yl)methyl]sulfamoyl}benzamide
• 别名: N-(2,2-difluoroethyl)-4-({[(5-methyl-1H-pyrazol-3-yl)methyl]amino}sulfonyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.877912
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.65311927
• LogD (pH = 7.4): 0.6520152
• Log P: 0.6532951
• 摩尔折射率: 84.5756 cm^3
• 极化性: 31.79449 Å^3
• 极化表面积: 103.95 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: 3
• Log P: 0.94
• LOG S: -2.62
• 极化表面积: 103.95 Å^2
• 可自由旋转的化学键: 5