5-(1-ethyl-1H-pyrazol-3-yl)-1-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazole

• ChemBase编号: 753198
• 分子式: C14H12F3N5
• 平均质量: 307.2737896
• 单一同位素质量: 307.10448007
• SMILES: c1(c2nn(cc2)CC)n(ncn1)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: CCn1ccc(n1)c1ncnn1c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C14H12F3N5/c1-2-21-8-7-12(20-21)13-18-9-19-22(13)11-5-3-10(4-6-11)14(15,16)17/h3-9H,2H2,1H3
• InChIKey: WOVOARTVSPCFCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-ethyl-1H-pyrazol-3-yl)-1-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazole
• IUPAC传统名: 5-(1-ethylpyrazol-3-yl)-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole
• 别名: 5-(1-ethyl-1H-pyrazol-3-yl)-1-[4-(trifluoromethyl)phenyl]-1H-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): 3.4456744
• LogD (pH = 7.4): 3.4456816
• Log P: 3.4456818
• 摩尔折射率: 97.9491 cm^3
• 极化性: 28.254698 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: 2.62
• LOG S: -3.68
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 4