8-[5-methyl-1-(pyridin-2-yl)-1H-pyrazole-4-carbonyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 514279
• 分子式: C17H18N6O3
• 平均质量: 354.36322
• 单一同位素质量: 354.14403847
• SMILES: c1(c(n(nc1)c1ncccc1)C)C(=O)N1CC2N(C(=O)CNC2=O)CC1
• Canonical SMILES: O=C1NCC(=O)N2C1CN(CC2)C(=O)c1cnn(c1C)c1ccccn1
• InChI: InChI=1S/C17H18N6O3/c1-11-12(8-20-23(11)14-4-2-3-5-18-14)17(26)21-6-7-22-13(10-21)16(25)19-9-15(22)24/h2-5,8,13H,6-7,9-10H2,1H3,(H,19,25)
• InChIKey: MUHNDEYGVXHAAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[5-methyl-1-(pyridin-2-yl)-1H-pyrazole-4-carbonyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: 8-[5-methyl-1-(pyridin-2-yl)pyrazole-4-carbonyl]-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: 8-[(5-methyl-1-pyridin-2-yl-1H-pyrazol-4-yl)carbonyl]tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• 极化性: 34.401226 Å^3
• 极化表面积: 100.43 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 10.81883
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1846321
• LogD (pH = 7.4): -1.1847281
• Log P: -1.1845808
• 摩尔折射率: 92.9088 cm^3

Provided by Chembridge

• 极化表面积: 100.43 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 5
• 质子供体: 1
• Log P: -0.3
• LOG S: -2.84