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

• ChemBase编号: 832558
• 分子式: C17H23N7
• 平均质量: 325.41142
• 单一同位素质量: 325.20149377
• SMILES: c1(n(nc(n1)CCc1ccccc1)C(C)(C)C)Cn1nnnc1C
• Canonical SMILES: Cc1nnnn1Cc1nc(nn1C(C)(C)C)CCc1ccccc1
• InChI: InChI=1S/C17H23N7/c1-13-19-21-22-23(13)12-16-18-15(20-24(16)17(2,3)4)11-10-14-8-6-5-7-9-14/h5-9H,10-12H2,1-4H3
• InChIKey: HBYMQUHLUKDRMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-tert-butyl-3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]methyl}-5-methyl-1H-1,2,3,4-tetrazole
• IUPAC传统名: 1-{[2-tert-butyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl}-5-methyl-1,2,3,4-tetrazole
• 别名: 1-{[1-tert-butyl-3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]methyl}-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): 2.7704308
• LogD (pH = 7.4): 2.7705152
• Log P: 2.7705162
• 摩尔折射率: 117.7453 cm^3
• 极化性: 34.847435 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: 2.12
• LOG S: -3.38
• 极化表面积: 74.31 Å^2
• 可自由旋转的化学键: 6