8-[3-(1H-pyrazol-4-yl)benzoyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 737073
• 分子式: C17H17N5O3
• 平均质量: 339.34858
• 单一同位素质量: 339.13313943
• SMILES: C12N(C(=O)CNC1=O)CCN(C(=O)c1cc(c3c[nH]nc3)ccc1)C2
• Canonical SMILES: O=C1NCC(=O)N2C1CN(CC2)C(=O)c1cccc(c1)c1c[nH]nc1
• InChI: InChI=1S/C17H17N5O3/c23-15-9-18-16(24)14-10-21(4-5-22(14)15)17(25)12-3-1-2-11(6-12)13-7-19-20-8-13/h1-3,6-8,14H,4-5,9-10H2,(H,18,24)(H,19,20)
• InChIKey: JBSUJLTUCUIBPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[3-(1H-pyrazol-4-yl)benzoyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: 8-[3-(1H-pyrazol-4-yl)benzoyl]-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: 8-[3-(1H-pyrazol-4-yl)benzoyl]tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 11.13828
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.8954202
• LogD (pH = 7.4): -0.89540774
• Log P: -0.8953364
• 摩尔折射率: 90.0644 cm^3
• 极化性: 34.79222 Å^3
• 极化表面积: 98.4 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: 0.05
• LOG S: -3.03
• 极化表面积: 98.4 Å^2
• 可自由旋转的化学键: 2