1-tert-butyl-3-(thiophen-2-ylmethyl)-5-[1-(1H-1,2,4-triazol-1-yl)ethyl]-1H-1,2,4-triazole

• ChemBase编号: 588227
• 分子式: C15H20N6S
• 平均质量: 316.4245
• 单一同位素质量: 316.14701567
• SMILES: c1(n(nc(n1)Cc1sccc1)C(C)(C)C)C(n1ncnc1)C
• Canonical SMILES: CC(c1nc(nn1C(C)(C)C)Cc1cccs1)n1cncn1
• InChI: InChI=1S/C15H20N6S/c1-11(20-10-16-9-17-20)14-18-13(8-12-6-5-7-22-12)19-21(14)15(2,3)4/h5-7,9-11H,8H2,1-4H3
• InChIKey: ZTRXWYWODQJEPK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8209052
• LogD (pH = 7.4): 2.8211527
• Log P: 2.8211558
• 摩尔折射率: 110.6883 cm^3
• 极化性: 32.693745 Å^3
• 极化表面积: 61.42 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: 0
• Log P: 1.74
• LOG S: -2.99
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 5