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

• ChemBase编号: 784283
• 分子式: C16H25N5
• 平均质量: 287.4032
• 单一同位素质量: 287.21099583
• SMILES: c1([nH]nc(c1)CN1CCC(c2n[nH]cc2)CC1)C(C)(C)C
• Canonical SMILES: CC(c1[nH]nc(c1)CN1CCC(CC1)c1n[nH]cc1)(C)C
• InChI: InChI=1S/C16H25N5/c1-16(2,3)15-10-13(18-20-15)11-21-8-5-12(6-9-21)14-4-7-17-19-14/h4,7,10,12H,5-6,8-9,11H2,1-3H3,(H,17,19)(H,18,20)
• InChIKey: GYAYGEJVQJVTID-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.889913
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.71601605
• LogD (pH = 7.4): 2.2364225
• Log P: 2.4706123
• 摩尔折射率: 86.3844 cm^3
• 极化性: 32.588333 Å^3
• 极化表面积: 60.6 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: 3
• 质子供体: 2
• Log P: 1.72
• LOG S: -1.76
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 4