5-chloro-3-ethyl-1-methyl-4-({8-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-2-yl}methyl)-1H-pyrazole

• ChemBase编号: 672926
• 分子式: C15H26ClN5
• 平均质量: 311.85344
• 单一同位素质量: 311.18767354
• SMILES: c1(c(n(nc1CC)C)Cl)CN1CC2N(CC1)CCN(C2)C
• Canonical SMILES: CCc1nn(c(c1CN1CCN2C(C1)CN(CC2)C)Cl)C
• InChI: InChI=1S/C15H26ClN5/c1-4-14-13(15(16)19(3)17-14)11-20-6-8-21-7-5-18(2)9-12(21)10-20/h12H,4-11H2,1-3H3
• InChIKey: MJAYMHJSULFJGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-3-ethyl-1-methyl-4-({8-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-2-yl}methyl)-1H-pyrazole
• IUPAC传统名: 5-chloro-3-ethyl-1-methyl-4-({8-methyl-hexahydro-1H-pyrazino[1,2-a]piperazin-2-yl}methyl)pyrazole
• 别名: 2-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-8-methyloctahydro-2H-pyrazino[1,2-a]pyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.5375872
• LogD (pH = 7.4): -0.3392664
• Log P: 1.2474703
• 摩尔折射率: 99.2988 cm^3
• 极化性: 34.097504 Å^3
• 极化表面积: 27.54 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: 2.32
• LOG S: -2.44
• 极化表面积: 27.54 Å^2
• 可自由旋转的化学键: 3