1-ethyl-5-oxo-N-[6-(propan-2-yloxy)-1-(2,2,2-trifluoroethyl)-1H-indazol-3-yl]pyrrolidine-3-carboxamide

• ChemBase编号: 722256
• 分子式: C19H23F3N4O3
• 平均质量: 412.4061296
• 单一同位素质量: 412.17222528
• SMILES: n1(nc(c2c1cc(OC(C)C)cc2)NC(=O)C1CN(C(=O)C1)CC)CC(F)(F)F
• Canonical SMILES: CCN1CC(CC1=O)C(=O)Nc1nn(c2c1ccc(c2)OC(C)C)CC(F)(F)F
• InChI: InChI=1S/C19H23F3N4O3/c1-4-25-9-12(7-16(25)27)18(28)23-17-14-6-5-13(29-11(2)3)8-15(14)26(24-17)10-19(20,21)22/h5-6,8,11-12H,4,7,9-10H2,1-3H3,(H,23,24,28)
• InChIKey: PWRODEPYHSPVDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-5-oxo-N-[6-(propan-2-yloxy)-1-(2,2,2-trifluoroethyl)-1H-indazol-3-yl]pyrrolidine-3-carboxamide
• IUPAC传统名: 1-ethyl-N-[6-isopropoxy-1-(2,2,2-trifluoroethyl)indazol-3-yl]-5-oxopyrrolidine-3-carboxamide
• 别名: 1-ethyl-N-[6-isopropoxy-1-(2,2,2-trifluoroethyl)-1H-indazol-3-yl]-5-oxopyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.347706
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.42583
• LogD (pH = 7.4): 2.4257855
• Log P: 2.425832
• 摩尔折射率: 112.8917 cm^3
• 极化性: 38.3101 Å^3
• 极化表面积: 76.46 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: 4
• 质子供体: 1
• Log P: 3.0
• LOG S: -4.77
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 7