3-(4-ethoxyphenoxymethyl)-1-ethyl-5-(1-methyl-1H-pyrazol-4-yl)-1H-1,2,4-triazole

• ChemBase编号: 621681
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: c1(c2cn(nc2)C)nc(nn1CC)COc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)OCc1nn(c(n1)c1cnn(c1)C)CC
• InChI: InChI=1S/C17H21N5O2/c1-4-22-17(13-10-18-21(3)11-13)19-16(20-22)12-24-15-8-6-14(7-9-15)23-5-2/h6-11H,4-5,12H2,1-3H3
• InChIKey: XEJPSUAIEATDKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-ethoxyphenoxymethyl)-1-ethyl-5-(1-methyl-1H-pyrazol-4-yl)-1H-1,2,4-triazole
• IUPAC传统名: 3-(4-ethoxyphenoxymethyl)-1-ethyl-5-(1-methylpyrazol-4-yl)-1,2,4-triazole
• 别名: 3-[(4-ethoxyphenoxy)methyl]-1-ethyl-5-(1-methyl-1H-pyrazol-4-yl)-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5708227
• LogD (pH = 7.4): 2.570849
• Log P: 2.5708492
• 摩尔折射率: 124.6874 cm^3
• 极化性: 35.174927 Å^3
• 极化表面积: 66.99 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: 5
• 质子供体: 0
• Log P: 2.85
• LOG S: -4.02
• 极化表面积: 66.99 Å^2
• 可自由旋转的化学键: 7