N-{1-[1-(2-fluorophenyl)-1H-pyrazol-4-yl]ethyl}-5-(propan-2-yl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 858643
• 分子式: C18H19FN4O2
• 平均质量: 342.3674632
• 单一同位素质量: 342.14920409
• SMILES: n1(ncc(c1)C(NC(=O)c1noc(c1)C(C)C)C)c1c(F)cccc1
• Canonical SMILES: CC(c1cnn(c1)c1ccccc1F)NC(=O)c1noc(c1)C(C)C
• InChI: InChI=1S/C18H19FN4O2/c1-11(2)17-8-15(22-25-17)18(24)21-12(3)13-9-20-23(10-13)16-7-5-4-6-14(16)19/h4-12H,1-3H3,(H,21,24)
• InChIKey: LIFHZFSVZAHHSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(2-fluorophenyl)-1H-pyrazol-4-yl]ethyl}-5-(propan-2-yl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-{1-[1-(2-fluorophenyl)pyrazol-4-yl]ethyl}-5-isopropyl-1,2-oxazole-3-carboxamide
• 别名: N-{1-[1-(2-fluorophenyl)-1H-pyrazol-4-yl]ethyl}-5-isopropyl-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.398955
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.254555
• LogD (pH = 7.4): 3.2545788
• Log P: 3.2545831
• 摩尔折射率: 92.8579 cm^3
• 极化性: 34.649387 Å^3
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.79
• LOG S: -4.08
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 5