2-methyl-8-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 704721
• 分子式: C16H23N5O3
• 平均质量: 333.38552
• 单一同位素质量: 333.18008962
• SMILES: c1(n(nc(c1)CCC)C)C(=O)N1CC2N(C(=O)CN(C2=O)C)CC1
• Canonical SMILES: CCCc1nn(c(c1)C(=O)N1CCN2C(C1)C(=O)N(CC2=O)C)C
• InChI: InChI=1S/C16H23N5O3/c1-4-5-11-8-12(19(3)17-11)16(24)20-6-7-21-13(9-20)15(23)18(2)10-14(21)22/h8,13H,4-7,9-10H2,1-3H3
• InChIKey: YKNQYUGGTULMHT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.391699
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.9988228
• LogD (pH = 7.4): -0.99873495
• Log P: -0.9987338
• 摩尔折射率: 98.7378 cm^3
• 极化性: 32.976532 Å^3
• 极化表面积: 78.75 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: 0
• Log P: 0.49
• LOG S: -2.05
• 极化表面积: 78.75 Å^2
• 可自由旋转的化学键: 3