5-(ethoxymethyl)-1-[(4-ethylphenyl)methyl]-3-(oxan-4-yl)-1H-1,2,4-triazole

• ChemBase编号: 572751
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: n1c(nn(c1COCC)Cc1ccc(cc1)CC)C1CCOCC1
• Canonical SMILES: CCOCc1nc(nn1Cc1ccc(cc1)CC)C1CCOCC1
• InChI: InChI=1S/C19H27N3O2/c1-3-15-5-7-16(8-6-15)13-22-18(14-23-4-2)20-19(21-22)17-9-11-24-12-10-17/h5-8,17H,3-4,9-14H2,1-2H3
• InChIKey: ZBDUAMUUNZGHNK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4635
• LogD (pH = 7.4): 3.4635124
• Log P: 3.4635127
• 摩尔折射率: 107.4081 cm^3
• 极化性: 36.51663 Å^3
• 极化表面积: 49.17 Å^2
• 可自由旋转的化学键: 7

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.0
• LOG S: -4.16
• 极化表面积: 49.17 Å^2
• 可自由旋转的化学键: 7