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

• ChemBase编号: 678599
• 分子式: C17H19FN4O
• 平均质量: 314.3573632
• 单一同位素质量: 314.15428947
• SMILES: c1(c(nn(c1)C)c1c(F)cccc1)CN(C(c1nocc1)C)C
• Canonical SMILES: Cn1cc(c(n1)c1ccccc1F)CN(C(c1ccon1)C)C
• InChI: InChI=1S/C17H19FN4O/c1-12(16-8-9-23-20-16)21(2)10-13-11-22(3)19-17(13)14-6-4-5-7-15(14)18/h4-9,11-12H,10H2,1-3H3
• InChIKey: VUYQRNMKNYUZIY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7535143
• LogD (pH = 7.4): 3.1135852
• Log P: 3.257535
• 摩尔折射率: 98.511 cm^3
• 极化性: 33.96245 Å^3
• 极化表面积: 47.09 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: 0
• Log P: 2.42
• LOG S: -2.55
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 5