2-ethyl-N-{[6-(trifluoromethyl)pyridin-3-yl]methyl}-2H-1,2,3,4-tetrazol-5-amine

• ChemBase编号: 849701
• 分子式: C10H11F3N6
• 平均质量: 272.2297496
• 单一同位素质量: 272.09972904
• SMILES: n1c(nnn1CC)NCc1cnc(C(F)(F)F)cc1
• Canonical SMILES: CCn1nnc(n1)NCc1ccc(nc1)C(F)(F)F
• InChI: InChI=1S/C10H11F3N6/c1-2-19-17-9(16-18-19)15-6-7-3-4-8(14-5-7)10(11,12)13/h3-5H,2,6H2,1H3,(H,15,17)
• InChIKey: HVIZCACBSWJSRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N-{[6-(trifluoromethyl)pyridin-3-yl]methyl}-2H-1,2,3,4-tetrazol-5-amine
• IUPAC传统名: 2-ethyl-N-{[6-(trifluoromethyl)pyridin-3-yl]methyl}-1,2,3,4-tetrazol-5-amine
• 别名: 2-ethyl-N-{[6-(trifluoromethyl)-3-pyridinyl]methyl}-2H-tetrazol-5-amine

理论计算性质

JChem

• Acid pKa: 11.030171
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1352162
• LogD (pH = 7.4): 2.135139
• Log P: 2.135236
• 摩尔折射率: 76.1709 cm^3
• 极化性: 22.007992 Å^3
• 极化表面积: 68.52 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: 4
• 质子供体: 1
• Log P: 0.59
• LOG S: -1.69
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 5