1-{[2-fluoro-3-(trifluoromethyl)phenyl]methyl}-4-[1-(propan-2-yl)-1H-pyrazol-4-yl]-1H-1,2,3-triazole

• ChemBase编号: 350534
• 分子式: C16H15F4N5
• 平均质量: 353.3174128
• 单一同位素质量: 353.12635839
• SMILES: c1(c2nnn(c2)Cc2c(c(C(F)(F)F)ccc2)F)cn(nc1)C(C)C
• Canonical SMILES: Fc1c(cccc1C(F)(F)F)Cn1nnc(c1)c1cnn(c1)C(C)C
• InChI: InChI=1S/C16H15F4N5/c1-10(2)25-8-12(6-21-25)14-9-24(23-22-14)7-11-4-3-5-13(15(11)17)16(18,19)20/h3-6,8-10H,7H2,1-2H3
• InChIKey: PGFJLVQAMZQMKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-fluoro-3-(trifluoromethyl)phenyl]methyl}-4-[1-(propan-2-yl)-1H-pyrazol-4-yl]-1H-1,2,3-triazole
• IUPAC传统名: 1-{[2-fluoro-3-(trifluoromethyl)phenyl]methyl}-4-(1-isopropylpyrazol-4-yl)-1,2,3-triazole
• 别名: 1-[2-fluoro-3-(trifluoromethyl)benzyl]-4-(1-isopropyl-1H-pyrazol-4-yl)-1H-1,2,3-triazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.9995453
• LogD (pH = 7.4): 3.999572
• Log P: 3.9995723
• 摩尔折射率: 106.9561 cm^3
• 极化性: 31.618046 Å^3
• 极化表面积: 48.53 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: 3
• 质子供体: 0
• Log P: 2.82
• LOG S: -4.18
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 4