4-{1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]azetidin-3-yl}morpholine

• ChemBase编号: 445173
• 分子式: C15H26N4O
• 平均质量: 278.39314
• 单一同位素质量: 278.21066147
• SMILES: c1([nH]nc(c1)CN1CC(N2CCOCC2)C1)C(C)(C)C
• Canonical SMILES: CC(c1[nH]nc(c1)CN1CC(C1)N1CCOCC1)(C)C
• InChI: InChI=1S/C15H26N4O/c1-15(2,3)14-8-12(16-17-14)9-18-10-13(11-18)19-4-6-20-7-5-19/h8,13H,4-7,9-11H2,1-3H3,(H,16,17)
• InChIKey: BLIMGSWHDDEDPL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.91504
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.50513375
• LogD (pH = 7.4): 1.4125516
• Log P: 1.453742
• 摩尔折射率: 81.1041 cm^3
• 极化性: 31.438547 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: -0.01
• LOG S: -0.21
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 4