8-[1-(2-methoxyphenyl)-1H-pyrazole-4-carbonyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 716977
• 分子式: C18H19N5O4
• 平均质量: 369.37456
• 单一同位素质量: 369.14370411
• SMILES: C12N(C(=O)CNC1=O)CCN(C(=O)c1cn(nc1)c1c(OC)cccc1)C2
• Canonical SMILES: COc1ccccc1n1ncc(c1)C(=O)N1CCN2C(C1)C(=O)NCC2=O
• InChI: InChI=1S/C18H19N5O4/c1-27-15-5-3-2-4-13(15)23-10-12(8-20-23)18(26)21-6-7-22-14(11-21)17(25)19-9-16(22)24/h2-5,8,10,14H,6-7,9,11H2,1H3,(H,19,25)
• InChIKey: OPSIRKRQPQPNAQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.746217
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9186058
• LogD (pH = 7.4): -0.9187719
• Log P: -0.91859853
• 摩尔折射率: 96.0657 cm^3
• 极化性: 36.689453 Å^3
• 极化表面积: 96.77 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: 5
• 质子供体: 1
• Log P: 0.56
• LOG S: -2.37
• 极化表面积: 96.77 Å^2
• 可自由旋转的化学键: 3