2-{1-[(4-ethylphenyl)methyl]-5-(oxan-4-yl)-1H-1,2,4-triazol-3-yl}acetamide

• ChemBase编号: 586121
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: n1(c(nc(n1)CC(=O)N)C1CCOCC1)Cc1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)Cn1nc(nc1C1CCOCC1)CC(=O)N
• InChI: InChI=1S/C18H24N4O2/c1-2-13-3-5-14(6-4-13)12-22-18(15-7-9-24-10-8-15)20-17(21-22)11-16(19)23/h3-6,15H,2,7-12H2,1H3,(H2,19,23)
• InChIKey: RFKSGYRYRXQNTR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.827142
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3837125
• LogD (pH = 7.4): 2.3838425
• Log P: 2.3838441
• 摩尔折射率: 104.3724 cm^3
• 极化性: 35.202072 Å^3
• 极化表面积: 83.03 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: 4
• 质子供体: 1
• Log P: 1.26
• LOG S: -2.67
• 极化表面积: 83.03 Å^2
• 可自由旋转的化学键: 6