N-[2-(dimethylsulfamoyl)ethyl]-3-(2-fluorophenyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 663896
• 分子式: C14H17FN4O3S
• 平均质量: 340.3731832
• 单一同位素质量: 340.10053964
• SMILES: S(=O)(=O)(N(C)C)CCNC(=O)c1cc(n[nH]1)c1c(F)cccc1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccccc1F)NCCS(=O)(=O)N(C)C
• InChI: InChI=1S/C14H17FN4O3S/c1-19(2)23(21,22)8-7-16-14(20)13-9-12(17-18-13)10-5-3-4-6-11(10)15/h3-6,9H,7-8H2,1-2H3,(H,16,20)(H,17,18)
• InChIKey: JGRJSGPBXXWVIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylsulfamoyl)ethyl]-3-(2-fluorophenyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[2-(dimethylsulfamoyl)ethyl]-5-(2-fluorophenyl)-2H-pyrazole-3-carboxamide
• 别名: N-{2-[(dimethylamino)sulfonyl]ethyl}-3-(2-fluorophenyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.076003
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.34017214
• LogD (pH = 7.4): 0.33145317
• Log P: 0.3402918
• 摩尔折射率: 84.5937 cm^3
• 极化性: 33.339195 Å^3
• 极化表面积: 95.16 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: 0.76
• LOG S: -2.33
• 极化表面积: 95.16 Å^2
• 可自由旋转的化学键: 5