[1-(3-ethyl-1,2-oxazol-5-yl)ethyl]({[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl})amine

• ChemBase编号: 467761
• 分子式: C17H19FN4O
• 平均质量: 314.3573632
• 单一同位素质量: 314.15428947
• SMILES: c1(onc(c1)CC)C(NCc1c(n[nH]c1)c1ccc(cc1)F)C
• Canonical SMILES: CCc1noc(c1)C(NCc1c[nH]nc1c1ccc(cc1)F)C
• InChI: InChI=1S/C17H19FN4O/c1-3-15-8-16(23-22-15)11(2)19-9-13-10-20-21-17(13)12-4-6-14(18)7-5-12/h4-8,10-11,19H,3,9H2,1-2H3,(H,20,21)
• InChIKey: CXESLAPFLBBJSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(3-ethyl-1,2-oxazol-5-yl)ethyl]({[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl})amine
• IUPAC传统名: [1-(3-ethyl-1,2-oxazol-5-yl)ethyl]({[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl})amine
• 别名: 1-(3-ethylisoxazol-5-yl)-N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}ethanamine

理论计算性质

JChem

• Acid pKa: 14.5034
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2922138
• LogD (pH = 7.4): 2.9174504
• Log P: 3.269057
• 摩尔折射率: 87.5433 cm^3
• 极化性: 33.95376 Å^3
• 极化表面积: 66.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.84
• LOG S: -2.05
• 极化表面积: 66.74 Å^2
• 可自由旋转的化学键: 6