4-{2-methyl-3-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]propyl}-4H-1,2,4-triazole

• ChemBase编号: 700535
• 分子式: C11H14F3N5
• 平均质量: 273.2575696
• 单一同位素质量: 273.12013013
• SMILES: c1(n(nc(c1)C)CC(Cn1cnnc1)C)C(F)(F)F
• Canonical SMILES: CC(Cn1nc(cc1C(F)(F)F)C)Cn1cnnc1
• InChI: InChI=1S/C11H14F3N5/c1-8(4-18-6-15-16-7-18)5-19-10(11(12,13)14)3-9(2)17-19/h3,6-8H,4-5H2,1-2H3
• InChIKey: OCESELXVXZVZPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-methyl-3-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]propyl}-4H-1,2,4-triazole
• IUPAC传统名: 4-{2-methyl-3-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]propyl}-1,2,4-triazole
• 别名: 4-{2-methyl-3-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]propyl}-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): 0.8154553
• LogD (pH = 7.4): 0.8160763
• Log P: 0.8160842
• 摩尔折射率: 76.8426 cm^3
• 极化性: 22.914154 Å^3
• 极化表面积: 48.53 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: 3
• 质子供体: 0
• Log P: 1.07
• LOG S: -2.11
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 4