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

• ChemBase编号: 681308
• 分子式: C15H19F3N4O4S
• 平均质量: 408.3959696
• 单一同位素质量: 408.10791077
• SMILES: n1(nc(c2c1cc(OC(C)C)cc2)NC(=O)CNS(=O)(=O)C)CC(F)(F)F
• Canonical SMILES: O=C(Nc1nn(c2c1ccc(c2)OC(C)C)CC(F)(F)F)CNS(=O)(=O)C
• InChI: InChI=1S/C15H19F3N4O4S/c1-9(2)26-10-4-5-11-12(6-10)22(8-15(16,17)18)21-14(11)20-13(23)7-19-27(3,24)25/h4-6,9,19H,7-8H2,1-3H3,(H,20,21,23)
• InChIKey: VZTSMJMJFBBSGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methanesulfonamido-N-[6-(propan-2-yloxy)-1-(2,2,2-trifluoroethyl)-1H-indazol-3-yl]acetamide
• IUPAC传统名: N-[6-isopropoxy-1-(2,2,2-trifluoroethyl)indazol-3-yl]-2-methanesulfonamidoacetamide
• 别名: N~1~-[6-isopropoxy-1-(2,2,2-trifluoroethyl)-1H-indazol-3-yl]-N~2~-(methylsulfonyl)glycinamide

理论计算性质

JChem

• Acid pKa: 9.32764
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2126564
• LogD (pH = 7.4): 1.2081943
• Log P: 1.2127151
• 摩尔折射率: 103.9508 cm^3
• 极化性: 35.92224 Å^3
• 极化表面积: 102.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.22
• LOG S: -4.07
• 极化表面积: 102.32 Å^2
• 可自由旋转的化学键: 7