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

• ChemBase编号: 522470
• 分子式: C12H12F3N5O3
• 平均质量: 331.2505896
• 单一同位素质量: 331.08922393
• SMILES: N12[C@H](C(=O)NCC1=O)C[C@@H](NC(=O)c1cc(n[nH]1)C(F)(F)F)C2
• Canonical SMILES: O=C1CNC(=O)[C@H]2N1C[C@@H](C2)NC(=O)c1[nH]nc(c1)C(F)(F)F
• InChI: InChI=1S/C12H12F3N5O3/c13-12(14,15)8-2-6(18-19-8)10(22)17-5-1-7-11(23)16-3-9(21)20(7)4-5/h2,5,7H,1,3-4H2,(H,16,23)(H,17,22)(H,18,19)/t5-,7+/m1/s1
• InChIKey: ADWRRQGWKLMGRB-VDTYLAMSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.351511
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.4634057
• LogD (pH = 7.4): -1.5076218
• Log P: -1.4628111
• 摩尔折射率: 70.0463 cm^3
• 极化性: 25.4861 Å^3
• 极化表面积: 107.19 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.32
• LOG S: -3.2
• 极化表面积: 107.19 Å^2
• 可自由旋转的化学键: 2