{4-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]morpholin-2-yl}methanamine

• ChemBase编号: 758870
• 分子式: C13H24N4O
• 平均质量: 252.35586
• 单一同位素质量: 252.19501141
• SMILES: c1([nH]nc(c1)CN1CC(OCC1)CN)C(C)(C)C
• Canonical SMILES: NCC1OCCN(C1)Cc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C13H24N4O/c1-13(2,3)12-6-10(15-16-12)8-17-4-5-18-11(7-14)9-17/h6,11H,4-5,7-9,14H2,1-3H3,(H,15,16)
• InChIKey: OJQHRLUOHCOTBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]morpholin-2-yl}methanamine
• IUPAC传统名: {4-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]morpholin-2-yl}methanamine
• 别名: ({4-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]morpholin-2-yl}methyl)amine

理论计算性质

JChem

• Acid pKa: 13.915043
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.2136927
• LogD (pH = 7.4): -1.195937
• Log P: 0.8096387
• 摩尔折射率: 73.0038 cm^3
• 极化性: 28.483835 Å^3
• 极化表面积: 67.17 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: 2
• Log P: 0.28
• LOG S: -0.27
• 极化表面积: 67.17 Å^2
• 可自由旋转的化学键: 4