1-{2-[1-tert-butyl-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-5-yl]ethyl}-5-methyl-1H-1,2,3,4-tetrazole

• ChemBase编号: 473194
• 分子式: C15H21N7S
• 平均质量: 331.43914
• 单一同位素质量: 331.15791471
• SMILES: n1(c(nc(n1)Cc1sccc1)CCn1nnnc1C)C(C)(C)C
• Canonical SMILES: Cc1nnnn1CCc1nc(nn1C(C)(C)C)Cc1cccs1
• InChI: InChI=1S/C15H21N7S/c1-11-17-19-20-21(11)8-7-14-16-13(10-12-6-5-9-23-12)18-22(14)15(2,3)4/h5-6,9H,7-8,10H2,1-4H3
• InChIKey: LMLBUAJCSUKPED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[1-tert-butyl-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-5-yl]ethyl}-5-methyl-1H-1,2,3,4-tetrazole
• IUPAC传统名: 1-{2-[2-tert-butyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]ethyl}-5-methyl-1,2,3,4-tetrazole
• 别名: 1-{2-[1-tert-butyl-3-(2-thienylmethyl)-1H-1,2,4-triazol-5-yl]ethyl}-5-methyl-1H-tetrazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4519126
• LogD (pH = 7.4): 2.4521518
• Log P: 2.4521549
• 摩尔折射率: 114.7336 cm^3
• 极化性: 33.54303 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: 1.55
• LOG S: -2.94
• 极化表面积: 74.31 Å^2
• 可自由旋转的化学键: 6