1-(3,4-difluorophenyl)-3-(2-methylpropyl)-5-(1H-1,2,4-triazol-5-yl)-1H-1,2,4-triazole

• ChemBase编号: 415052
• 分子式: C14H14F2N6
• 平均质量: 304.2979664
• 单一同位素质量: 304.12480092
• SMILES: c1(n(nc(n1)CC(C)C)c1cc(c(cc1)F)F)c1ncn[nH]1
• Canonical SMILES: CC(Cc1nn(c(n1)c1ncn[nH]1)c1ccc(c(c1)F)F)C
• InChI: InChI=1S/C14H14F2N6/c1-8(2)5-12-19-14(13-17-7-18-20-13)22(21-12)9-3-4-10(15)11(16)6-9/h3-4,6-8H,5H2,1-2H3,(H,17,18,20)
• InChIKey: GEZNDDDZQWTKDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,4-difluorophenyl)-3-(2-methylpropyl)-5-(1H-1,2,4-triazol-5-yl)-1H-1,2,4-triazole
• IUPAC传统名: 1-(3,4-difluorophenyl)-3-(2-methylpropyl)-5-(2H-1,2,4-triazol-3-yl)-1,2,4-triazole
• 别名: 2-(3,4-difluorophenyl)-5-isobutyl-2H,2'H-3,3'-bi-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 6.955244
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5201242
• LogD (pH = 7.4): 2.9893892
• Log P: 3.534664
• 摩尔折射率: 100.356 cm^3
• 极化性: 28.76021 Å^3
• 极化表面积: 72.28 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: 4
• 质子供体: 1
• Log P: 3.62
• LOG S: -4.51
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 4