{[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]sulfamoyl}diethylamine

• ChemBase编号: 551752
• 分子式: C17H22F2N4O2S
• 平均质量: 384.4439864
• 单一同位素质量: 384.1431534
• SMILES: S(=O)(=O)(NC1c2c(n(nc2)c2cc(cc(c2)F)F)CCC1)N(CC)CC
• Canonical SMILES: CCN(S(=O)(=O)NC1CCCc2c1cnn2c1cc(F)cc(c1)F)CC
• InChI: InChI=1S/C17H22F2N4O2S/c1-3-22(4-2)26(24,25)21-16-6-5-7-17-15(16)11-20-23(17)14-9-12(18)8-13(19)10-14/h8-11,16,21H,3-7H2,1-2H3
• InChIKey: CMICLMFXZFMOQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]sulfamoyl}diethylamine
• IUPAC传统名: {[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]sulfamoyl}diethylamine
• 别名: N'-[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-N,N-diethylsulfamide

理论计算性质

JChem

• Acid pKa: 10.443619
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2418375
• LogD (pH = 7.4): 2.2415733
• Log P: 2.2419221
• 摩尔折射率: 96.6493 cm^3
• 极化性: 37.571594 Å^3
• 极化表面积: 67.23 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: 3
• 质子供体: 1
• Log P: 2.73
• LOG S: -4.33
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4