8-[3-(2-fluorophenyl)-1H-pyrazole-4-carbonyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 640023
• 分子式: C17H16FN5O3
• 平均质量: 357.3390432
• 单一同位素质量: 357.12371762
• SMILES: c1(c(c2c(F)cccc2)n[nH]c1)C(=O)N1CC2N(C(=O)CNC2=O)CC1
• Canonical SMILES: O=C1NCC(=O)N2C1CN(CC2)C(=O)c1c[nH]nc1c1ccccc1F
• InChI: InChI=1S/C17H16FN5O3/c18-12-4-2-1-3-10(12)15-11(7-20-21-15)17(26)22-5-6-23-13(9-22)16(25)19-8-14(23)24/h1-4,7,13H,5-6,8-9H2,(H,19,25)(H,20,21)
• InChIKey: AJDXRUZRVWAUAY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.432944
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.3668436
• LogD (pH = 7.4): -0.3707219
• Log P: -0.36678416
• 摩尔折射率: 89.9088 cm^3
• 极化性: 34.53475 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: 0.93
• LOG S: -2.6
• 极化表面积: 98.4 Å^2
• 可自由旋转的化学键: 2