5-[1-(2,5-dimethylphenoxy)ethyl]-3-methyl-1H-1,2,4-triazole

• ChemBase编号: 584226
• 分子式: C13H17N3O
• 平均质量: 231.29358
• 单一同位素质量: 231.13716218
• SMILES: n1c([nH]nc1C)C(Oc1c(ccc(c1)C)C)C
• Canonical SMILES: Cc1ccc(c(c1)OC(c1[nH]nc(n1)C)C)C
• InChI: InChI=1S/C13H17N3O/c1-8-5-6-9(2)12(7-8)17-10(3)13-14-11(4)15-16-13/h5-7,10H,1-4H3,(H,14,15,16)
• InChIKey: LSUQJOSAUUTQHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(2,5-dimethylphenoxy)ethyl]-3-methyl-1H-1,2,4-triazole
• IUPAC传统名: 3-[1-(2,5-dimethylphenoxy)ethyl]-5-methyl-2H-1,2,4-triazole
• 别名: 5-[1-(2,5-dimethylphenoxy)ethyl]-3-methyl-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 7.700614
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3671436
• LogD (pH = 7.4): 3.1996608
• Log P: 3.3698215
• 摩尔折射率: 68.523 cm^3
• 极化性: 25.494446 Å^3
• 极化表面积: 50.8 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: 3
• 质子供体: 1
• Log P: 2.98
• LOG S: -3.43
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 3