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

• ChemBase编号: 723543
• 分子式: C17H19FN4O
• 平均质量: 314.3573632
• 单一同位素质量: 314.15428947
• SMILES: n1(ncc(c1)CN(Cc1onc(c1)CC)C)c1cc(F)ccc1
• Canonical SMILES: CCc1noc(c1)CN(Cc1cnn(c1)c1cccc(c1)F)C
• InChI: InChI=1S/C17H19FN4O/c1-3-15-8-17(23-20-15)12-21(2)10-13-9-19-22(11-13)16-6-4-5-14(18)7-16/h4-9,11H,3,10,12H2,1-2H3
• InChIKey: WIMLJSCITGHXQY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6867652
• LogD (pH = 7.4): 2.8912098
• Log P: 2.9840887
• 摩尔折射率: 88.3293 cm^3
• 极化性: 33.286118 Å^3
• 极化表面积: 47.09 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: 0
• Log P: 2.65
• LOG S: -2.75
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 6