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

• ChemBase编号: 512223
• 分子式: C15H19FN4O3S
• 平均质量: 354.3997632
• 单一同位素质量: 354.11618971
• SMILES: S(=O)(=O)(c1cc(C(=O)N(Cc2cn(nc2)C(C)C)C)c(cc1)F)N
• Canonical SMILES: CN(C(=O)c1cc(ccc1F)S(=O)(=O)N)Cc1cnn(c1)C(C)C
• InChI: InChI=1S/C15H19FN4O3S/c1-10(2)20-9-11(7-18-20)8-19(3)15(21)13-6-12(24(17,22)23)4-5-14(13)16/h4-7,9-10H,8H2,1-3H3,(H2,17,22,23)
• InChIKey: SDGFRUOPPGWJSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-N-methyl-N-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-5-sulfamoylbenzamide
• IUPAC传统名: 2-fluoro-N-[(1-isopropylpyrazol-4-yl)methyl]-N-methyl-5-sulfamoylbenzamide
• 别名: 5-(aminosulfonyl)-2-fluoro-N-[(1-isopropyl-1H-pyrazol-4-yl)methyl]-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 9.549604
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9455824
• LogD (pH = 7.4): 0.9429705
• Log P: 0.9456871
• 摩尔折射率: 99.9875 cm^3
• 极化性: 33.755978 Å^3
• 极化表面积: 98.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.56
• LOG S: -2.62
• 极化表面积: 98.29 Å^2
• 可自由旋转的化学键: 5