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

• ChemBase编号: 473476
• 分子式: C19H27N5
• 平均质量: 325.45118
• 单一同位素质量: 325.22664589
• SMILES: N12C(CN(Cc3c(Cn4nccc4)cccc3)CC1)CN(CC2)C
• Canonical SMILES: CN1CCN2C(C1)CN(CC2)Cc1ccccc1Cn1cccn1
• InChI: InChI=1S/C19H27N5/c1-21-9-11-23-12-10-22(16-19(23)15-21)13-17-5-2-3-6-18(17)14-24-8-4-7-20-24/h2-8,19H,9-16H2,1H3
• InChIKey: MDXWOZCIIUVFKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-({8-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-2-yl}methyl)phenyl]methyl}-1H-pyrazole
• IUPAC传统名: 1-{[2-({8-methyl-hexahydro-1H-pyrazino[1,2-a]piperazin-2-yl}methyl)phenyl]methyl}pyrazole
• 别名: 2-methyl-8-[2-(1H-pyrazol-1-ylmethyl)benzyl]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): -2.120805
• LogD (pH = 7.4): 0.20126052
• Log P: 1.820982
• 摩尔折射率: 109.8871 cm^3
• 极化性: 38.20422 Å^3
• 极化表面积: 27.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.48
• LOG S: -2.68
• 极化表面积: 27.54 Å^2
• 可自由旋转的化学键: 4