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

• ChemBase编号: 534261
• 分子式: C12H13F3N8S
• 平均质量: 358.3454296
• 单一同位素质量: 358.09359812
• SMILES: c1(nc(n(n1)CC(F)(F)F)CCn1nnnc1C)c1nc(sc1)C
• Canonical SMILES: Cc1scc(n1)c1nc(n(n1)CC(F)(F)F)CCn1nnnc1C
• InChI: InChI=1S/C12H13F3N8S/c1-7-18-20-21-22(7)4-3-10-17-11(9-5-24-8(2)16-9)19-23(10)6-12(13,14)15/h5H,3-4,6H2,1-2H3
• InChIKey: XGHRIDZGOISKKI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 87.2 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 0
• Log P: 1.25
• LOG S: -2.88

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.789507
• LogD (pH = 7.4): 1.789562
• Log P: 1.7895627
• 摩尔折射率: 114.8301 cm^3
• 极化性: 29.261139 Å^3
• 极化表面积: 87.2 Å^2