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

• ChemBase编号: 313541
• 分子式: C10H12F3N5
• 平均质量: 259.2309896
• 单一同位素质量: 259.10448007
• SMILES: n1(nc(nc1CCc1c[nH]nc1)C)CC(F)(F)F
• Canonical SMILES: Cc1nn(c(n1)CCc1c[nH]nc1)CC(F)(F)F
• InChI: InChI=1S/C10H12F3N5/c1-7-16-9(3-2-8-4-14-15-5-8)18(17-7)6-10(11,12)13/h4-5H,2-3,6H2,1H3,(H,14,15)
• InChIKey: BWVPHXCOOZSMSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-5-[2-(1H-pyrazol-4-yl)ethyl]-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole
• IUPAC传统名: 3-methyl-5-[2-(1H-pyrazol-4-yl)ethyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
• 别名: 3-methyl-5-[2-(1H-pyrazol-4-yl)ethyl]-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 15.524025
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8731177
• LogD (pH = 7.4): 1.8738568
• Log P: 1.8738663
• 摩尔折射率: 71.661 cm^3
• 极化性: 21.055458 Å^3
• 极化表面积: 59.39 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: 1
• Log P: 1.24
• LOG S: -2.15
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5