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

• ChemBase编号: 600711
• 分子式: C13H10F3N5
• 平均质量: 293.2472096
• 单一同位素质量: 293.08883001
• SMILES: n1(c(nnc1)Cn1nccc1)c1c(C(F)(F)F)cccc1
• Canonical SMILES: FC(c1ccccc1n1cnnc1Cn1cccn1)(F)F
• InChI: InChI=1S/C13H10F3N5/c14-13(15,16)10-4-1-2-5-11(10)21-9-17-19-12(21)8-20-7-3-6-18-20/h1-7,9H,8H2
• InChIKey: HYBPUZYNJWVNTH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8790141
• LogD (pH = 7.4): 1.8793031
• Log P: 1.8793068
• 摩尔折射率: 93.0393 cm^3
• 极化性: 25.817871 Å^3
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.24
• LOG S: -3.25
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 3