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

• ChemBase编号: 461645
• 分子式: C17H30N4O
• 平均质量: 306.4463
• 单一同位素质量: 306.2419616
• SMILES: c1([nH]nc(c1)CN1CCN(C2CCOCC2)CC1)C(C)(C)C
• Canonical SMILES: CC(c1[nH]nc(c1)CN1CCN(CC1)C1CCOCC1)(C)C
• InChI: InChI=1S/C17H30N4O/c1-17(2,3)16-12-14(18-19-16)13-20-6-8-21(9-7-20)15-4-10-22-11-5-15/h12,15H,4-11,13H2,1-3H3,(H,18,19)
• InChIKey: QOLSJSIRJWYYFJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.915047
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.424352
• LogD (pH = 7.4): 0.2919902
• Log P: 1.5736616
• 摩尔折射率: 90.8349 cm^3
• 极化性: 35.123062 Å^3
• 极化表面积: 44.39 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: 1
• Log P: 2.56
• LOG S: -2.61
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 4