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

• ChemBase编号: 711426
• 分子式: C16H17FN4O
• 平均质量: 300.3307832
• 单一同位素质量: 300.1386394
• SMILES: n1(c(c(cn1)C(NCc1nocc1)C)C)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)n1ncc(c1C)C(NCc1nocc1)C
• InChI: InChI=1S/C16H17FN4O/c1-11(18-9-14-6-7-22-20-14)16-10-19-21(12(16)2)15-5-3-4-13(17)8-15/h3-8,10-11,18H,9H2,1-2H3
• InChIKey: YWDWIFAZRRHKMZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.071202
• LogD (pH = 7.4): 2.4101038
• Log P: 2.546742
• 摩尔折射率: 82.985 cm^3
• 极化性: 31.449322 Å^3
• 极化表面积: 55.88 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: 5
• 质子供体: 1
• Log P: 1.57
• LOG S: -3.7
• 极化表面积: 55.88 Å^2
• 可自由旋转的化学键: 5