1-{[3-(propan-2-yl)-1-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]methyl}-1H-1,2,3,4-tetrazol-5-amine

• ChemBase编号: 734296
• 分子式: C14H15F3N8
• 平均质量: 352.3177096
• 单一同位素质量: 352.13717718
• SMILES: c1(n(nc(n1)C(C)C)c1c(C(F)(F)F)cccc1)Cn1c(nnn1)N
• Canonical SMILES: CC(c1nn(c(n1)Cn1nnnc1N)c1ccccc1C(F)(F)F)C
• InChI: InChI=1S/C14H15F3N8/c1-8(2)12-19-11(7-24-13(18)20-22-23-24)25(21-12)10-6-4-3-5-9(10)14(15,16)17/h3-6,8H,7H2,1-2H3,(H2,18,20,23)
• InChIKey: MWNSPSJMEYFCKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(propan-2-yl)-1-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]methyl}-1H-1,2,3,4-tetrazol-5-amine
• IUPAC传统名: 1-({5-isopropyl-2-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl}methyl)-1,2,3,4-tetrazol-5-amine
• 别名: 1-({3-isopropyl-1-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl}methyl)-1H-tetrazol-5-amine

理论计算性质

JChem

• Acid pKa: 17.313847
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.0435388
• LogD (pH = 7.4): 3.0435734
• Log P: 3.0435736
• 摩尔折射率: 98.9832 cm^3
• 极化性: 30.748022 Å^3
• 极化表面积: 100.33 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: 5
• 质子供体: 1
• Log P: 2.8
• LOG S: -4.16
• 极化表面积: 100.33 Å^2
• 可自由旋转的化学键: 4