5-(2-methoxy-5-methylphenyl)-3-(2-phenylethyl)-1H-1,2,4-triazole

• ChemBase编号: 333114
• 分子式: C18H19N3O
• 平均质量: 293.36296
• 单一同位素质量: 293.15281224
• SMILES: c1(nc(n[nH]1)CCc1ccccc1)c1c(ccc(c1)C)OC
• Canonical SMILES: COc1ccc(cc1c1[nH]nc(n1)CCc1ccccc1)C
• InChI: InChI=1S/C18H19N3O/c1-13-8-10-16(22-2)15(12-13)18-19-17(20-21-18)11-9-14-6-4-3-5-7-14/h3-8,10,12H,9,11H2,1-2H3,(H,19,20,21)
• InChIKey: JWGHQXKCQYEADE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-methoxy-5-methylphenyl)-3-(2-phenylethyl)-1H-1,2,4-triazole
• IUPAC传统名: 3-(2-methoxy-5-methylphenyl)-5-(2-phenylethyl)-2H-1,2,4-triazole
• 别名: 5-(2-methoxy-5-methylphenyl)-3-(2-phenylethyl)-1H-1,2,4-triazole

理论计算性质

JChem

• 极化性: 33.947525 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 8.067679
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.729805
• LogD (pH = 7.4): 4.6490526
• Log P: 4.7309914
• 摩尔折射率: 99.4728 cm^3

Provided by Chembridge

• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 4.0
• LOG S: -4.76