(2S)-N-[4-(morpholin-4-yl)-1-(2,2,2-trifluoroethyl)-1H-indazol-3-yl]-5-oxopyrrolidine-2-carboxamide

• ChemBase编号: 459524
• 分子式: C18H20F3N5O3
• 平均质量: 411.3783096
• 单一同位素质量: 411.15182419
• SMILES: c1(c2c(n(n1)CC(F)(F)F)cccc2N1CCOCC1)NC(=O)[C@H]1NC(=O)CC1
• Canonical SMILES: O=C1CC[C@H](N1)C(=O)Nc1nn(c2c1c(ccc2)N1CCOCC1)CC(F)(F)F
• InChI: InChI=1S/C18H20F3N5O3/c19-18(20,21)10-26-13-3-1-2-12(25-6-8-29-9-7-25)15(13)16(24-26)23-17(28)11-4-5-14(27)22-11/h1-3,11H,4-10H2,(H,22,27)(H,23,24,28)/t11-/m0/s1
• InChIKey: ZLYAZJFJGUPRRX-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-[4-(morpholin-4-yl)-1-(2,2,2-trifluoroethyl)-1H-indazol-3-yl]-5-oxopyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-N-[4-(morpholin-4-yl)-1-(2,2,2-trifluoroethyl)indazol-3-yl]-5-oxopyrrolidine-2-carboxamide
• 别名: N-[4-morpholin-4-yl-1-(2,2,2-trifluoroethyl)-1H-indazol-3-yl]-5-oxo-L-prolinamide

理论计算性质

JChem

• Acid pKa: 9.925684
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4304434
• LogD (pH = 7.4): 1.4293166
• Log P: 1.4304672
• 摩尔折射率: 110.8629 cm^3
• 极化性: 36.974064 Å^3
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.51
• LOG S: -3.07
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 5