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

• ChemBase编号: 548970
• 分子式: C19H21N3O
• 平均质量: 307.38954
• 单一同位素质量: 307.16846231
• SMILES: n1c([nH]nc1CCc1ccccc1)Cc1cc(c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1C)Cc1[nH]nc(n1)CCc1ccccc1
• InChI: InChI=1S/C19H21N3O/c1-14-12-16(8-10-17(14)23-2)13-19-20-18(21-22-19)11-9-15-6-4-3-5-7-15/h3-8,10,12H,9,11,13H2,1-2H3,(H,20,21,22)
• InChIKey: GWQYCGUYSPGWKT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.213265
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.693341
• LogD (pH = 7.4): 4.6931157
• Log P: 4.693769
• 摩尔折射率: 93.5338 cm^3
• 极化性: 35.018356 Å^3
• 极化表面积: 50.8 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: 3
• 质子供体: 1
• Log P: 4.42
• LOG S: -5.22
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6