2-fluoro-N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-5-sulfamoylbenzamide

• ChemBase编号: 859122
• 分子式: C14H17FN4O3S
• 平均质量: 340.3731832
• 单一同位素质量: 340.10053964
• SMILES: S(=O)(=O)(c1cc(C(=O)NC(Cc2[nH]nc(c2)C)C)c(cc1)F)N
• Canonical SMILES: CC(Cc1[nH]nc(c1)C)NC(=O)c1cc(ccc1F)S(=O)(=O)N
• InChI: InChI=1S/C14H17FN4O3S/c1-8(5-10-6-9(2)18-19-10)17-14(20)12-7-11(23(16,21)22)3-4-13(12)15/h3-4,6-8H,5H2,1-2H3,(H,17,20)(H,18,19)(H2,16,21,22)
• InChIKey: FJXBNGHPIQDMRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-5-sulfamoylbenzamide
• IUPAC传统名: 2-fluoro-N-[1-(5-methyl-2H-pyrazol-3-yl)propan-2-yl]-5-sulfamoylbenzamide
• 别名: 5-(aminosulfonyl)-2-fluoro-N-[1-methyl-2-(3-methyl-1H-pyrazol-5-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.551503
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.3514987
• LogD (pH = 7.4): 0.3501374
• Log P: 0.35285804
• 摩尔折射率: 84.4606 cm^3
• 极化性: 31.936758 Å^3
• 极化表面积: 117.94 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: 3
• Log P: 0.45
• LOG S: -2.07
• 极化表面积: 117.94 Å^2
• 可自由旋转的化学键: 5