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

• ChemBase编号: 423245
• 分子式: C15H15F2N5
• 平均质量: 303.3099064
• 单一同位素质量: 303.12955195
• SMILES: n1(c2c(cc(cc2)F)F)c(ncn1)CCc1n[nH]c(c1C)C
• Canonical SMILES: Fc1ccc(c(c1)F)n1ncnc1CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C15H15F2N5/c1-9-10(2)20-21-13(9)4-6-15-18-8-19-22(15)14-5-3-11(16)7-12(14)17/h3,5,7-8H,4,6H2,1-2H3,(H,20,21)
• InChIKey: RJRSUXVPWVSTAW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.4378
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.948279
• LogD (pH = 7.4): 2.95097
• Log P: 2.9510045
• 摩尔折射率: 81.2447 cm^3
• 极化性: 29.364412 Å^3
• 极化表面积: 59.39 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: 1
• Log P: 2.93
• LOG S: -3.91
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4