N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-fluoro-5-sulfamoylbenzamide

• ChemBase编号: 320897
• 分子式: C15H19FN4O3S
• 平均质量: 354.3997632
• 单一同位素质量: 354.11618971
• SMILES: c1(c(n(nc1C)CC)C)CNC(=O)c1cc(S(=O)(=O)N)ccc1F
• Canonical SMILES: CCn1nc(c(c1C)CNC(=O)c1cc(ccc1F)S(=O)(=O)N)C
• InChI: InChI=1S/C15H19FN4O3S/c1-4-20-10(3)13(9(2)19-20)8-18-15(21)12-7-11(24(17,22)23)5-6-14(12)16/h5-7H,4,8H2,1-3H3,(H,18,21)(H2,17,22,23)
• InChIKey: LEBRWABFVJQRJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-fluoro-5-sulfamoylbenzamide
• IUPAC传统名: N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-2-fluoro-5-sulfamoylbenzamide
• 别名: 5-(aminosulfonyl)-N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-fluorobenzamide

理论计算性质

JChem

• Acid pKa: 9.551057
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6343884
• LogD (pH = 7.4): 0.63363624
• Log P: 0.6363675
• 摩尔折射率: 100.4132 cm^3
• 极化性: 33.60735 Å^3
• 极化表面积: 107.08 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: 2
• Log P: 1.02
• LOG S: -2.65
• 极化表面积: 107.08 Å^2
• 可自由旋转的化学键: 5