1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4-(2-methoxyethyl)piperazine

• ChemBase编号: 762048
• 分子式: C15H28N4O
• 平均质量: 280.40902
• 单一同位素质量: 280.22631154
• SMILES: c1([nH]nc(c1)CN1CCN(CC1)CCOC)C(C)(C)C
• Canonical SMILES: COCCN1CCN(CC1)Cc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C15H28N4O/c1-15(2,3)14-11-13(16-17-14)12-19-7-5-18(6-8-19)9-10-20-4/h11H,5-10,12H2,1-4H3,(H,16,17)
• InChIKey: SCUJNHCWRUNQEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4-(2-methoxyethyl)piperazine
• IUPAC传统名: 1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4-(2-methoxyethyl)piperazine
• 别名: 1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4-(2-methoxyethyl)piperazine

理论计算性质

JChem

• Acid pKa: 13.915045
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.67563355
• LogD (pH = 7.4): 1.0463601
• Log P: 1.5654999
• 摩尔折射率: 83.4029 cm^3
• 极化性: 32.16809 Å^3
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.45
• LOG S: -0.62
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 6