2-(2,5-dioxoimidazolidin-1-yl)-N-[6-(propan-2-yloxy)-1-(2,2,2-trifluoroethyl)-1H-indazol-3-yl]acetamide

• ChemBase编号: 788613
• 分子式: C17H18F3N5O4
• 平均质量: 413.3511296
• 单一同位素质量: 413.13108874
• SMILES: N1(C(=O)NCC1=O)CC(=O)Nc1nn(c2c1ccc(c2)OC(C)C)CC(F)(F)F
• Canonical SMILES: O=C(Nc1nn(c2c1ccc(c2)OC(C)C)CC(F)(F)F)CN1C(=O)CNC1=O
• InChI: InChI=1S/C17H18F3N5O4/c1-9(2)29-10-3-4-11-12(5-10)25(8-17(18,19)20)23-15(11)22-13(26)7-24-14(27)6-21-16(24)28/h3-5,9H,6-8H2,1-2H3,(H,21,28)(H,22,23,26)
• InChIKey: FGIMJCHLVUEFHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dioxoimidazolidin-1-yl)-N-[6-(propan-2-yloxy)-1-(2,2,2-trifluoroethyl)-1H-indazol-3-yl]acetamide
• IUPAC传统名: 2-(2,5-dioxoimidazolidin-1-yl)-N-[6-isopropoxy-1-(2,2,2-trifluoroethyl)indazol-3-yl]acetamide
• 别名: 2-(2,5-dioxoimidazolidin-1-yl)-N-[6-isopropoxy-1-(2,2,2-trifluoroethyl)-1H-indazol-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 10.714633
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2977401
• LogD (pH = 7.4): 1.2975388
• Log P: 1.2977443
• 摩尔折射率: 106.93 cm^3
• 极化性: 36.015167 Å^3
• 极化表面积: 105.56 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: 1.88
• LOG S: -3.82
• 极化表面积: 105.56 Å^2
• 可自由旋转的化学键: 7