8-(1-ethyl-1H-pyrazole-3-carbonyl)-2-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase编号: 394812
• 分子式: C14H21N5O2
• 平均质量: 291.34884
• 单一同位素质量: 291.16952494
• SMILES: c1(nn(cc1)CC)C(=O)N1CC2C(=O)N(CCN2CC1)C
• Canonical SMILES: CCn1ccc(n1)C(=O)N1CCN2C(C1)C(=O)N(CC2)C
• InChI: InChI=1S/C14H21N5O2/c1-3-19-5-4-11(15-19)13(20)18-9-8-17-7-6-16(2)14(21)12(17)10-18/h4-5,12H,3,6-10H2,1-2H3
• InChIKey: KGLMIJWETJLDBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(1-ethyl-1H-pyrazole-3-carbonyl)-2-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-1-one
• IUPAC传统名: 8-(1-ethylpyrazole-3-carbonyl)-2-methyl-hexahydropyrazino[1,2-a]piperazin-1-one
• 别名: 8-[(1-ethyl-1H-pyrazol-3-yl)carbonyl]-2-methylhexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

理论计算性质

JChem

• Acid pKa: 19.710854
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.61244977
• LogD (pH = 7.4): -0.55311114
• Log P: -0.5522997
• 摩尔折射率: 89.7364 cm^3
• 极化性: 29.644606 Å^3
• 极化表面积: 61.68 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: 0
• Log P: 0.44
• LOG S: -1.7
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 2