N-[6-(propan-2-yloxy)-1-(2,2,2-trifluoroethyl)-1H-indazol-3-yl]cyclopropanesulfonamide

• ChemBase编号: 536715
• 分子式: C15H18F3N3O3S
• 平均质量: 377.3819296
• 单一同位素质量: 377.10209711
• SMILES: c1(nn(c2c1ccc(c2)OC(C)C)CC(F)(F)F)NS(=O)(=O)C1CC1
• Canonical SMILES: CC(Oc1ccc2c(c1)n(nc2NS(=O)(=O)C1CC1)CC(F)(F)F)C
• InChI: InChI=1S/C15H18F3N3O3S/c1-9(2)24-10-3-6-12-13(7-10)21(8-15(16,17)18)19-14(12)20-25(22,23)11-4-5-11/h3,6-7,9,11H,4-5,8H2,1-2H3,(H,19,20)
• InChIKey: ULTLPDJCWXYFBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[6-(propan-2-yloxy)-1-(2,2,2-trifluoroethyl)-1H-indazol-3-yl]cyclopropanesulfonamide
• IUPAC传统名: N-[6-isopropoxy-1-(2,2,2-trifluoroethyl)indazol-3-yl]cyclopropanesulfonamide
• 别名: N-[6-isopropoxy-1-(2,2,2-trifluoroethyl)-1H-indazol-3-yl]cyclopropanesulfonamide

理论计算性质

JChem

• Acid pKa: 7.208364
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.720844
• LogD (pH = 7.4): 2.3918648
• Log P: 2.7283313
• 摩尔折射率: 96.8253 cm^3
• 极化性: 33.88839 Å^3
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.48
• LOG S: -4.92
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 6