1-tert-butyl-3-methyl-5-[(3-methylphenyl)methyl]-1H-1,2,4-triazole

• ChemBase编号: 414564
• 分子式: C15H21N3
• 平均质量: 243.34734
• 单一同位素质量: 243.17354769
• SMILES: c1(n(nc(n1)C)C(C)(C)C)Cc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)Cc1nc(nn1C(C)(C)C)C
• InChI: InChI=1S/C15H21N3/c1-11-7-6-8-13(9-11)10-14-16-12(2)17-18(14)15(3,4)5/h6-9H,10H2,1-5H3
• InChIKey: LICMBZJYRYCPJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-tert-butyl-3-methyl-5-[(3-methylphenyl)methyl]-1H-1,2,4-triazole
• IUPAC传统名: 1-tert-butyl-3-methyl-5-[(3-methylphenyl)methyl]-1,2,4-triazole
• 别名: 1-tert-butyl-3-methyl-5-(3-methylbenzyl)-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.6139944
• LogD (pH = 7.4): 3.6142988
• Log P: 3.6143029
• 摩尔折射率: 86.7693 cm^3
• 极化性: 28.429277 Å^3
• 极化表面积: 30.71 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.11
• LOG S: -3.63
• 极化表面积: 30.71 Å^2
• 可自由旋转的化学键: 3