2-(morpholin-4-yl)-N-[6-(propan-2-yloxy)-1-(2,2,2-trifluoroethyl)-1H-indazol-3-yl]acetamide

• ChemBase编号: 761667
• 分子式: C18H23F3N4O3
• 平均质量: 400.3954296
• 单一同位素质量: 400.17222528
• SMILES: n1(nc(c2c1cc(OC(C)C)cc2)NC(=O)CN1CCOCC1)CC(F)(F)F
• Canonical SMILES: O=C(Nc1nn(c2c1ccc(c2)OC(C)C)CC(F)(F)F)CN1CCOCC1
• InChI: InChI=1S/C18H23F3N4O3/c1-12(2)28-13-3-4-14-15(9-13)25(11-18(19,20)21)23-17(14)22-16(26)10-24-5-7-27-8-6-24/h3-4,9,12H,5-8,10-11H2,1-2H3,(H,22,23,26)
• InChIKey: NCEZOWOIRSREGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(morpholin-4-yl)-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-(morpholin-4-yl)acetamide
• 别名: N-[6-isopropoxy-1-(2,2,2-trifluoroethyl)-1H-indazol-3-yl]-2-morpholin-4-ylacetamide

理论计算性质

JChem

• Acid pKa: 11.207178
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3878171
• LogD (pH = 7.4): 2.4943495
• Log P: 2.4959576
• 摩尔折射率: 110.0498 cm^3
• 极化性: 37.455833 Å^3
• 极化表面积: 68.62 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: 1
• Log P: 3.41
• LOG S: -5.03
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 7