1-{2-[3-phenyl-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]ethyl}-1H-1,2,3,4-tetrazole

• ChemBase编号: 829663
• 分子式: C13H12F3N7
• 平均质量: 323.2764896
• 单一同位素质量: 323.11062808
• SMILES: n1c(nn(c1CCn1nnnc1)CC(F)(F)F)c1ccccc1
• Canonical SMILES: FC(Cn1nc(nc1CCn1cnnn1)c1ccccc1)(F)F
• InChI: InChI=1S/C13H12F3N7/c14-13(15,16)8-23-11(6-7-22-9-17-20-21-22)18-12(19-23)10-4-2-1-3-5-10/h1-5,9H,6-8H2
• InChIKey: ZCMFMGOCCVZWQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[3-phenyl-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]ethyl}-1H-1,2,3,4-tetrazole
• IUPAC传统名: 1-{2-[5-phenyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl}-1,2,3,4-tetrazole
• 别名: 1-{2-[3-phenyl-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]ethyl}-1H-tetrazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.372349
• LogD (pH = 7.4): 2.3724039
• Log P: 2.3724046
• 摩尔折射率: 111.1123 cm^3
• 极化性: 27.717224 Å^3
• 极化表面积: 74.31 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.64
• LOG S: -3.81
• 极化表面积: 74.31 Å^2
• 可自由旋转的化学键: 6