5-(1-ethyl-1H-pyrazol-4-yl)-3-methyl-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole

• ChemBase编号: 480420
• 分子式: C10H12F3N5
• 平均质量: 259.2309896
• 单一同位素质量: 259.10448007
• SMILES: n1(c(c2cn(nc2)CC)nc(n1)C)CC(F)(F)F
• Canonical SMILES: CCn1ncc(c1)c1nc(nn1CC(F)(F)F)C
• InChI: InChI=1S/C10H12F3N5/c1-3-17-5-8(4-14-17)9-15-7(2)16-18(9)6-10(11,12)13/h4-5H,3,6H2,1-2H3
• InChIKey: GGDXISQDSQLPDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-ethyl-1H-pyrazol-4-yl)-3-methyl-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole
• IUPAC传统名: 5-(1-ethylpyrazol-4-yl)-3-methyl-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
• 别名: 5-(1-ethyl-1H-pyrazol-4-yl)-3-methyl-1-(2,2,2-trifluoroethyl)-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): 1.876174
• LogD (pH = 7.4): 1.8762196
• Log P: 1.8762202
• 摩尔折射率: 92.9636 cm^3
• 极化性: 21.723711 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: 2.04
• LOG S: -2.83
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 4