N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2-fluoro-N-methyl-5-sulfamoylbenzamide

• ChemBase编号: 607078
• 分子式: C15H17FN4O3S
• 平均质量: 352.3838832
• 单一同位素质量: 352.10053964
• SMILES: S(=O)(=O)(c1cc(C(=O)N(Cc2n[nH]c3c2CCC3)C)c(cc1)F)N
• Canonical SMILES: CN(C(=O)c1cc(ccc1F)S(=O)(=O)N)Cc1n[nH]c2c1CCC2
• InChI: InChI=1S/C15H17FN4O3S/c1-20(8-14-10-3-2-4-13(10)18-19-14)15(21)11-7-9(24(17,22)23)5-6-12(11)16/h5-7H,2-4,8H2,1H3,(H,18,19)(H2,17,22,23)
• InChIKey: YVVDQNMTMVSHMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2-fluoro-N-methyl-5-sulfamoylbenzamide
• IUPAC传统名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2-fluoro-N-methyl-5-sulfamoylbenzamide
• 别名: 5-(aminosulfonyl)-2-fluoro-N-methyl-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.549505
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.90173334
• LogD (pH = 7.4): 0.8991614
• Log P: 0.90187913
• 摩尔折射率: 87.9946 cm^3
• 极化性: 32.97887 Å^3
• 极化表面积: 109.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.17
• LOG S: -2.93
• 极化表面积: 109.15 Å^2
• 可自由旋转的化学键: 4