8-{[1-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 405064
• 分子式: C17H18ClN5O2
• 平均质量: 359.81012
• 单一同位素质量: 359.11490252
• SMILES: N12C(C(=O)NCC1=O)CN(Cc1cn(nc1)c1ccc(cc1)Cl)CC2
• Canonical SMILES: O=C1NCC(=O)N2C1CN(CC2)Cc1cnn(c1)c1ccc(cc1)Cl
• InChI: InChI=1S/C17H18ClN5O2/c18-13-1-3-14(4-2-13)23-10-12(7-20-23)9-21-5-6-22-15(11-21)17(25)19-8-16(22)24/h1-4,7,10,15H,5-6,8-9,11H2,(H,19,25)
• InChIKey: JNCWXPGHGKCWQZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 36.507545 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 11.063906
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.41947892
• LogD (pH = 7.4): 0.44940177
• Log P: 0.48652175
• 摩尔折射率: 94.0782 cm^3

Provided by Chembridge

• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1
• Log P: 2.02
• LOG S: -3.55