N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-(3-hydroxy-1,2-oxazol-5-yl)-N-methylpropanamide

• ChemBase编号: 585570
• 分子式: C17H17FN4O3
• 平均质量: 344.3402832
• 单一同位素质量: 344.12846864
• SMILES: n1(ncc(c1)CN(C(=O)CCc1cc(no1)O)C)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1ncc(c1)CN(C(=O)CCc1onc(c1)O)C
• InChI: InChI=1S/C17H17FN4O3/c1-21(17(24)7-6-15-8-16(23)20-25-15)10-12-9-19-22(11-12)14-4-2-13(18)3-5-14/h2-5,8-9,11H,6-7,10H2,1H3,(H,20,23)
• InChIKey: JLVJRCZDFIJISI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 5.969528
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9431853
• LogD (pH = 7.4): 0.73270166
• Log P: 2.0684972
• 摩尔折射率: 90.5408 cm^3
• 极化性: 33.728855 Å^3
• 极化表面积: 84.39 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: 5
• 质子供体: 1
• Log P: 1.19
• LOG S: -2.73
• 极化表面积: 84.39 Å^2
• 可自由旋转的化学键: 6