3-[3-(4-fluorophenyl)-4-(hydroxymethyl)-1H-pyrazol-1-yl]propanenitrile

• ChemBase编号: 311275
• 分子式: C13H12FN3O
• 平均质量: 245.2522832
• 单一同位素质量: 245.09644024
• SMILES: c1(c(nn(c1)CCC#N)c1ccc(cc1)F)CO
• Canonical SMILES: N#CCCn1cc(c(n1)c1ccc(cc1)F)CO
• InChI: InChI=1S/C13H12FN3O/c14-12-4-2-10(3-5-12)13-11(9-18)8-17(16-13)7-1-6-15/h2-5,8,18H,1,7,9H2
• InChIKey: MTXROQZDWLEVOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(4-fluorophenyl)-4-(hydroxymethyl)-1H-pyrazol-1-yl]propanenitrile
• IUPAC传统名: 3-[3-(4-fluorophenyl)-4-(hydroxymethyl)pyrazol-1-yl]propanenitrile
• 别名: 3-[3-(4-fluorophenyl)-4-(hydroxymethyl)-1H-pyrazol-1-yl]propanenitrile

登记号

• CAS号: 379223-82-2
• MDL号: MFCD02633798

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5824097
• LogD (pH = 7.4): 1.5824778
• Log P: 1.5824786
• 摩尔折射率: 76.5212 cm^3
• 极化性: 25.55812 Å^3
• 极化表面积: 61.84 Å^2