{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(methyl)amine

• ChemBase编号: 306737
• 分子式: C11H12FN3
• 平均质量: 205.2314832
• 单一同位素质量: 205.10152562
• SMILES: n1(ncc(c1)CNC)c1ccc(cc1)F
• Canonical SMILES: CNCc1cnn(c1)c1ccc(cc1)F
• InChI: InChI=1S/C11H12FN3/c1-13-6-9-7-14-15(8-9)11-4-2-10(12)3-5-11/h2-5,7-8,13H,6H2,1H3
• InChIKey: APMINACQBPHCII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(methyl)amine
• IUPAC传统名: {[1-(4-fluorophenyl)pyrazol-4-yl]methyl}(methyl)amine
• 别名: 1-[1-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-methylmethanamine

登记号

• MDL号: MFCD09055225

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.3043854
• LogD (pH = 7.4): 0.12254541
• Log P: 1.7601151
• 摩尔折射率: 57.8841 cm^3
• 极化性: 22.256964 Å^3
• 极化表面积: 29.85 Å^2