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

• ChemBase编号: 514898
• 分子式: C16H17N5O3S
• 平均质量: 359.40288
• 单一同位素质量: 359.10521043
• SMILES: c1(n(nc(c1)c1sccc1)C)C(=O)N1CC2N(C(=O)CNC2=O)CC1
• Canonical SMILES: O=C1NCC(=O)N2C1CN(CC2)C(=O)c1cc(nn1C)c1cccs1
• InChI: InChI=1S/C16H17N5O3S/c1-19-11(7-10(18-19)13-3-2-6-25-13)16(24)20-4-5-21-12(9-20)15(23)17-8-14(21)22/h2-3,6-7,12H,4-5,8-9H2,1H3,(H,17,23)
• InChIKey: JHQHHALRWHJRHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[1-methyl-3-(thiophen-2-yl)-1H-pyrazole-5-carbonyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: 8-[2-methyl-5-(thiophen-2-yl)pyrazole-3-carbonyl]-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: 8-{[1-methyl-3-(2-thienyl)-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: 11.076984
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6886649
• LogD (pH = 7.4): -0.68874186
• Log P: -0.68866086
• 摩尔折射率: 101.6758 cm^3
• 极化性: 35.28905 Å^3
• 极化表面积: 87.54 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: 1
• Log P: 0.53
• LOG S: -2.27
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 2