8-[3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]-octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase编号: 608716
• 分子式: C12H14F3N5O2
• 平均质量: 317.2670696
• 单一同位素质量: 317.10995937
• SMILES: c1(cc(n[nH]1)C(F)(F)F)C(=O)N1CC2N(CC1)CCNC2=O
• Canonical SMILES: O=C1NCCN2C1CN(CC2)C(=O)c1[nH]nc(c1)C(F)(F)F
• InChI: InChI=1S/C12H14F3N5O2/c13-12(14,15)9-5-7(17-18-9)11(22)20-4-3-19-2-1-16-10(21)8(19)6-20/h5,8H,1-4,6H2,(H,16,21)(H,17,18)
• InChIKey: SGYXYSRKNJGAPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]-octahydro-1H-pyrazino[1,2-a]piperazin-1-one
• IUPAC传统名: 8-[5-(trifluoromethyl)-2H-pyrazole-3-carbonyl]-hexahydro-2H-pyrazino[1,2-a]piperazin-1-one
• 别名: 8-{[3-(trifluoromethyl)-1H-pyrazol-5-yl]carbonyl}hexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

理论计算性质

JChem

• Acid pKa: 8.336469
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5048057
• LogD (pH = 7.4): -0.5055737
• Log P: -0.45861015
• 摩尔折射率: 70.7263 cm^3
• 极化性: 25.610754 Å^3
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.46
• LOG S: -1.91
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 1