N-{1-[(2-fluorophenyl)methyl]-1H-pyrazol-4-yl}-8-methyl-9-oxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxamide

• ChemBase编号: 865997
• 分子式: C19H23FN6O2
• 平均质量: 386.4233232
• 单一同位素质量: 386.18665223
• SMILES: C12C(=O)N(CCN1CCN(C(=O)Nc1cn(nc1)Cc1c(F)cccc1)C2)C
• Canonical SMILES: O=C(N1CCN2C(C1)C(=O)N(CC2)C)Nc1cnn(c1)Cc1ccccc1F
• InChI: InChI=1S/C19H23FN6O2/c1-23-6-7-24-8-9-25(13-17(24)18(23)27)19(28)22-15-10-21-26(12-15)11-14-4-2-3-5-16(14)20/h2-5,10,12,17H,6-9,11,13H2,1H3,(H,22,28)
• InChIKey: NJHRAQCPXCTHKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(2-fluorophenyl)methyl]-1H-pyrazol-4-yl}-8-methyl-9-oxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxamide
• IUPAC传统名: N-{1-[(2-fluorophenyl)methyl]pyrazol-4-yl}-8-methyl-9-oxo-hexahydropyrazino[1,2-a]piperazine-2-carboxamide
• 别名: N-[1-(2-fluorobenzyl)-1H-pyrazol-4-yl]-8-methyl-9-oxooctahydro-2H-pyrazino[1,2-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.298754
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5216778
• LogD (pH = 7.4): 0.6242116
• Log P: 0.62574166
• 摩尔折射率: 114.6501 cm^3
• 极化性: 38.412853 Å^3
• 极化表面积: 73.71 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: 1
• Log P: 0.61
• LOG S: -2.54
• 极化表面积: 73.71 Å^2
• 可自由旋转的化学键: 3