1-(2,4-difluorophenyl)-3-ethyl-5-(4H-1,2,4-triazol-4-ylmethyl)-1H-1,2,4-triazole

• ChemBase编号: 544464
• 分子式: C13H12F2N6
• 平均质量: 290.2713864
• 单一同位素质量: 290.10915085
• SMILES: n1(c(nc(n1)CC)Cn1cnnc1)c1c(cc(cc1)F)F
• Canonical SMILES: CCc1nn(c(n1)Cn1cnnc1)c1ccc(cc1F)F
• InChI: InChI=1S/C13H12F2N6/c1-2-12-18-13(6-20-7-16-17-8-20)21(19-12)11-4-3-9(14)5-10(11)15/h3-5,7-8H,2,6H2,1H3
• InChIKey: ZIHQXGQRKLVSFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,4-difluorophenyl)-3-ethyl-5-(4H-1,2,4-triazol-4-ylmethyl)-1H-1,2,4-triazole
• IUPAC传统名: 1-(2,4-difluorophenyl)-3-ethyl-5-(1,2,4-triazol-4-ylmethyl)-1,2,4-triazole
• 别名: 1-(2,4-difluorophenyl)-3-ethyl-5-(4H-1,2,4-triazol-4-ylmethyl)-1H-1,2,4-triazole

理论计算性质

JChem

• LogD (pH = 5.5): 1.6098101
• LogD (pH = 7.4): 1.6101203
• Log P: 1.6101243
• 摩尔折射率: 75.2852 cm^3
• 极化性: 26.865114 Å^3
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0

Provided by Chembridge

• Log P: 1.56
• LOG S: -2.65
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0