5-(1-tert-butyl-3-methyl-1H-1,2,4-triazol-5-yl)-2-methylphenol

• ChemBase编号: 407194
• 分子式: C14H19N3O
• 平均质量: 245.32016
• 单一同位素质量: 245.15281224
• SMILES: n1(c(nc(n1)C)c1cc(c(cc1)C)O)C(C)(C)C
• Canonical SMILES: Cc1nc(n(n1)C(C)(C)C)c1ccc(c(c1)O)C
• InChI: InChI=1S/C14H19N3O/c1-9-6-7-11(8-12(9)18)13-15-10(2)16-17(13)14(3,4)5/h6-8,18H,1-5H3
• InChIKey: LSXAAVSOYDJWEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-tert-butyl-3-methyl-1H-1,2,4-triazol-5-yl)-2-methylphenol
• IUPAC传统名: 5-(2-tert-butyl-5-methyl-1,2,4-triazol-3-yl)-2-methylphenol
• 别名: 5-(1-tert-butyl-3-methyl-1H-1,2,4-triazol-5-yl)-2-methylphenol

理论计算性质

JChem

• Acid pKa: 9.842877
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3719852
• LogD (pH = 7.4): 3.3705163
• Log P: 3.3720746
• 摩尔折射率: 94.6892 cm^3
• 极化性: 27.93819 Å^3
• 极化表面积: 50.94 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.17
• LOG S: -3.12
• 极化表面积: 50.94 Å^2
• 可自由旋转的化学键: 2