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

• ChemBase编号: 476922
• 分子式: C19H27N5
• 平均质量: 325.45118
• 单一同位素质量: 325.22664589
• SMILES: n1(ncc(c1)CN1CC2N(CC1)CCN(C2)C)c1cc(ccc1)C
• Canonical SMILES: CN1CCN2C(C1)CN(CC2)Cc1cnn(c1)c1cccc(c1)C
• InChI: InChI=1S/C19H27N5/c1-16-4-3-5-18(10-16)24-13-17(11-20-24)12-22-7-9-23-8-6-21(2)14-19(23)15-22/h3-5,10-11,13,19H,6-9,12,14-15H2,1-2H3
• InChIKey: NKSPHYXYIBCOTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({8-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-2-yl}methyl)-1-(3-methylphenyl)-1H-pyrazole
• IUPAC传统名: 4-({8-methyl-hexahydro-1H-pyrazino[1,2-a]piperazin-2-yl}methyl)-1-(3-methylphenyl)pyrazole
• 别名: 2-methyl-8-{[1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}octahydro-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): -1.6397259
• LogD (pH = 7.4): 0.6631966
• Log P: 2.2678888
• 摩尔折射率: 99.774 cm^3
• 极化性: 38.903255 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: 3.19
• LOG S: -3.29
• 极化表面积: 27.54 Å^2
• 可自由旋转的化学键: 3