N-[(3S,7S,8aS)-1,4-dioxo-3-propyl-octahydropyrrolo[1,2-a]piperazin-7-yl]-1-phenyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 536626
• 分子式: C21H22F3N5O3
• 平均质量: 449.4262896
• 单一同位素质量: 449.16747425
• SMILES: c1(c(C(=O)N[C@@H]2CN3C(=O)[C@@H](NC(=O)[C@@H]3C2)CCC)cnn1c1ccccc1)C(F)(F)F
• Canonical SMILES: CCC[C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)c1cnn(c1C(F)(F)F)c1ccccc1
• InChI: InChI=1S/C21H22F3N5O3/c1-2-6-15-20(32)28-11-12(9-16(28)19(31)27-15)26-18(30)14-10-25-29(17(14)21(22,23)24)13-7-4-3-5-8-13/h3-5,7-8,10,12,15-16H,2,6,9,11H2,1H3,(H,26,30)(H,27,31)/t12-,15-,16-/m0/s1
• InChIKey: VWDHYDDRMPOMHD-RCBQFDQVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,7S,8aS)-1,4-dioxo-3-propyl-octahydropyrrolo[1,2-a]piperazin-7-yl]-1-phenyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[(3S,7S,8aS)-1,4-dioxo-3-propyl-hexahydropyrrolo[1,2-a]piperazin-7-yl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
• 别名: N-[(3S,7S,8aS)-1,4-dioxo-3-propyloctahydropyrrolo[1,2-a]pyrazin-7-yl]-1-phenyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.388751
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.468777
• LogD (pH = 7.4): 1.4649022
• Log P: 1.4688284
• 摩尔折射率: 108.7115 cm^3
• 极化性: 40.82267 Å^3
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.78
• LOG S: -4.03
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 3