4-(2-fluoro-4-methoxyphenyl)-1-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-1H-1,2,3-triazole

• ChemBase编号: 543366
• 分子式: C16H18FN5O
• 平均质量: 315.3454232
• 单一同位素质量: 315.14953844
• SMILES: c1(nnn(c1)CCCc1cn(nc1)C)c1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)c1nnn(c1)CCCc1cnn(c1)C
• InChI: InChI=1S/C16H18FN5O/c1-21-10-12(9-18-21)4-3-7-22-11-16(19-20-22)14-6-5-13(23-2)8-15(14)17/h5-6,8-11H,3-4,7H2,1-2H3
• InChIKey: SYQDCLNUJPKXFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-fluoro-4-methoxyphenyl)-1-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-1H-1,2,3-triazole
• IUPAC传统名: 4-(2-fluoro-4-methoxyphenyl)-1-[3-(1-methylpyrazol-4-yl)propyl]-1,2,3-triazole
• 别名: 4-(2-fluoro-4-methoxyphenyl)-1-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-1H-1,2,3-triazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9237747
• LogD (pH = 7.4): 2.923898
• Log P: 2.9238994
• 摩尔折射率: 107.6342 cm^3
• 极化性: 32.925625 Å^3
• 极化表面积: 57.76 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: 4
• 质子供体: 0
• Log P: 2.31
• LOG S: -3.47
• 极化表面积: 57.76 Å^2
• 可自由旋转的化学键: 6