{[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]sulfamoyl}(ethyl)methylamine

• ChemBase编号: 697467
• 分子式: C16H20F2N4O2S
• 平均质量: 370.4174064
• 单一同位素质量: 370.12750334
• SMILES: n1(c2c(cn1)C(NS(=O)(=O)N(CC)C)CCC2)c1c(cc(cc1)F)F
• Canonical SMILES: CCN(S(=O)(=O)NC1CCCc2c1cnn2c1ccc(cc1F)F)C
• InChI: InChI=1S/C16H20F2N4O2S/c1-3-21(2)25(23,24)20-14-5-4-6-15-12(14)10-19-22(15)16-8-7-11(17)9-13(16)18/h7-10,14,20H,3-6H2,1-2H3
• InChIKey: OJAXZQHUQFFLHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]sulfamoyl}(ethyl)methylamine
• IUPAC传统名: {[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]sulfamoyl}(ethyl)methylamine
• 别名: N'-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-N-ethyl-N-methylsulfamide

理论计算性质

JChem

• Acid pKa: 10.556814
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8850347
• LogD (pH = 7.4): 1.8848453
• Log P: 1.8851143
• 摩尔折射率: 91.9007 cm^3
• 极化性: 35.74726 Å^3
• 极化表面积: 67.23 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: 3
• 质子供体: 1
• Log P: 2.55
• LOG S: -4.08
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 3