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

• ChemBase编号: 739212
• 分子式: C17H24N4O
• 平均质量: 300.39866
• 单一同位素质量: 300.19501141
• SMILES: c1([nH]nc(c1)CN1CC(c2cnccc2)OCC1)C(C)(C)C
• Canonical SMILES: CC(c1[nH]nc(c1)CN1CCOC(C1)c1cccnc1)(C)C
• InChI: InChI=1S/C17H24N4O/c1-17(2,3)16-9-14(19-20-16)11-21-7-8-22-15(12-21)13-5-4-6-18-10-13/h4-6,9-10,15H,7-8,11-12H2,1-3H3,(H,19,20)
• InChIKey: MLXNGYJQODBKHR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.915026
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8541269
• LogD (pH = 7.4): 2.1090002
• Log P: 2.113423
• 摩尔折射率: 87.5097 cm^3
• 极化性: 33.80669 Å^3
• 极化表面积: 54.04 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: 1.47
• LOG S: -0.34
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 4