2-fluoro-5-sulfamoyl-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)benzamide

• ChemBase编号: 536802
• 分子式: C14H15FN4O3S
• 平均质量: 338.3573032
• 单一同位素质量: 338.08488958
• SMILES: S(=O)(=O)(c1cc(C(=O)NC2Cc3c([nH]nc3)CC2)c(cc1)F)N
• Canonical SMILES: O=C(c1cc(ccc1F)S(=O)(=O)N)NC1CCc2c(C1)cn[nH]2
• InChI: InChI=1S/C14H15FN4O3S/c15-12-3-2-10(23(16,21)22)6-11(12)14(20)18-9-1-4-13-8(5-9)7-17-19-13/h2-3,6-7,9H,1,4-5H2,(H,17,19)(H,18,20)(H2,16,21,22)
• InChIKey: HNRNFIFZEPJLNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-5-sulfamoyl-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)benzamide
• IUPAC传统名: 2-fluoro-5-sulfamoyl-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)benzamide
• 别名: 5-(aminosulfonyl)-2-fluoro-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)benzamide

理论计算性质

JChem

• Acid pKa: 9.551412
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.42178226
• LogD (pH = 7.4): 0.4192251
• Log P: 0.4219311
• 摩尔折射率: 83.0747 cm^3
• 极化性: 31.304873 Å^3
• 极化表面积: 117.94 Å^2
• 可自由旋转的化学键: 3
• 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: -2.05
• 极化表面积: 117.94 Å^2
• 可自由旋转的化学键: 3