5-(2-ethoxyethyl)-1-[(4-ethylphenyl)methyl]-3-methyl-1H-1,2,4-triazole

• ChemBase编号: 521491
• 分子式: C16H23N3O
• 平均质量: 273.37332
• 单一同位素质量: 273.18411237
• SMILES: n1(nc(nc1CCOCC)C)Cc1ccc(cc1)CC
• Canonical SMILES: CCOCCc1nc(nn1Cc1ccc(cc1)CC)C
• InChI: InChI=1S/C16H23N3O/c1-4-14-6-8-15(9-7-14)12-19-16(10-11-20-5-2)17-13(3)18-19/h6-9H,4-5,10-12H2,1-3H3
• InChIKey: TYDDBBSIUSUDSU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3496656
• LogD (pH = 7.4): 3.3500364
• Log P: 3.350041
• 摩尔折射率: 93.3568 cm^3
• 极化性: 30.95202 Å^3
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.95
• LOG S: -3.71
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 7