5-(2-fluorophenyl)-N-{[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}-1,2,4-triazin-3-amine

• ChemBase编号: 473243
• 分子式: C21H18F2N6
• 平均质量: 392.4046264
• 单一同位素质量: 392.15610105
• SMILES: n1(nc(c(c1C)CNc1nc(c2c(F)cccc2)cnn1)C)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1nc(c(c1C)CNc1nncc(n1)c1ccccc1F)C
• InChI: InChI=1S/C21H18F2N6/c1-13-18(14(2)29(28-13)16-9-7-15(22)8-10-16)11-24-21-26-20(12-25-27-21)17-5-3-4-6-19(17)23/h3-10,12H,11H2,1-2H3,(H,24,26,27)
• InChIKey: ARFHBDCSQMURBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-fluorophenyl)-N-{[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}-1,2,4-triazin-3-amine
• IUPAC传统名: 5-(2-fluorophenyl)-N-{[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl}-1,2,4-triazin-3-amine
• 别名: 5-(2-fluorophenyl)-N-{[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}-1,2,4-triazin-3-amine

理论计算性质

JChem

• Acid pKa: 12.631759
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.680382
• LogD (pH = 7.4): 3.681219
• Log P: 3.6812322
• 摩尔折射率: 110.6379 cm^3
• 极化性: 41.092762 Å^3
• 极化表面积: 68.52 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: 5
• 质子供体: 1
• Log P: 4.36
• LOG S: -6.78
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 5