2-fluoro-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-(2-methylpropyl)-5-sulfamoylbenzamide

• ChemBase编号: 504351
• 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)N(Cc2cn(nc2)C)CC(C)C)c(cc1)F)N
• Canonical SMILES: CC(CN(C(=O)c1cc(ccc1F)S(=O)(=O)N)Cc1cnn(c1)C)C
• InChI: InChI=1S/C16H21FN4O3S/c1-11(2)8-21(10-12-7-19-20(3)9-12)16(22)14-6-13(25(18,23)24)4-5-15(14)17/h4-7,9,11H,8,10H2,1-3H3,(H2,18,23,24)
• InChIKey: IQKCAPWXKCAFES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-(2-methylpropyl)-5-sulfamoylbenzamide
• IUPAC传统名: 2-fluoro-N-(2-methylpropyl)-N-[(1-methylpyrazol-4-yl)methyl]-5-sulfamoylbenzamide
• 别名: 5-(aminosulfonyl)-2-fluoro-N-isobutyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.54927
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4164926
• LogD (pH = 7.4): 1.4138885
• Log P: 1.4166073
• 摩尔折射率: 104.5643 cm^3
• 极化性: 35.58051 Å^3
• 极化表面积: 98.29 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: 1
• Log P: -0.03
• LOG S: -3.17
• 极化表面积: 98.29 Å^2
• 可自由旋转的化学键: 6