3-(1H-pyrazol-4-yl)-4-[2-(trifluoromethyl)phenyl]-4H-1,2,4-triazole

• ChemBase编号: 423434
• 分子式: C12H8F3N5
• 平均质量: 279.2206296
• 单一同位素质量: 279.07317994
• SMILES: n1(c(c2c[nH]nc2)nnc1)c1c(C(F)(F)F)cccc1
• Canonical SMILES: FC(c1ccccc1n1cnnc1c1c[nH]nc1)(F)F
• InChI: InChI=1S/C12H8F3N5/c13-12(14,15)9-3-1-2-4-10(9)20-7-18-19-11(20)8-5-16-17-6-8/h1-7H,(H,16,17)
• InChIKey: RMMOOALDVHATCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-pyrazol-4-yl)-4-[2-(trifluoromethyl)phenyl]-4H-1,2,4-triazole
• IUPAC传统名: 3-(1H-pyrazol-4-yl)-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazole
• 别名: 3-(1H-pyrazol-4-yl)-4-[2-(trifluoromethyl)phenyl]-4H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 10.014894
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9826305
• LogD (pH = 7.4): 1.9817148
• Log P: 1.9827614
• 摩尔折射率: 88.9853 cm^3
• 极化性: 24.705677 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.86
• LOG S: -3.68
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 2