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

• ChemBase编号: 610584
• 分子式: C16H29N5
• 平均质量: 291.43496
• 单一同位素质量: 291.24229595
• SMILES: c1([nH]nc(c1)CN1CC2N(CC1)CCN(C2)C)C(C)(C)C
• Canonical SMILES: CN1CCN2C(C1)CN(CC2)Cc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C16H29N5/c1-16(2,3)15-9-13(17-18-15)10-20-6-8-21-7-5-19(4)11-14(21)12-20/h9,14H,5-8,10-12H2,1-4H3,(H,17,18)
• InChIKey: DNSPDOXKRUZGDJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.915048
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0454094
• LogD (pH = 7.4): -0.058096617
• Log P: 1.5193621
• 摩尔折射率: 88.0797 cm^3
• 极化性: 34.123184 Å^3
• 极化表面积: 38.4 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: 1
• Log P: 0.26
• LOG S: -0.54
• 极化表面积: 38.4 Å^2
• 可自由旋转的化学键: 3