4-ethyl-3-({1-[(4-ethylphenyl)methyl]piperidin-4-yl}methyl)-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 583091
• 分子式: C20H30N4O
• 平均质量: 342.4784
• 单一同位素质量: 342.2419616
• SMILES: n1(c(=O)n(nc1CC1CCN(Cc2ccc(cc2)CC)CC1)C)CC
• Canonical SMILES: CCc1ccc(cc1)CN1CCC(CC1)Cc1nn(c(=O)n1CC)C
• InChI: InChI=1S/C20H30N4O/c1-4-16-6-8-18(9-7-16)15-23-12-10-17(11-13-23)14-19-21-22(3)20(25)24(19)5-2/h6-9,17H,4-5,10-15H2,1-3H3
• InChIKey: QGLLEVKBMAIGGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-3-({1-[(4-ethylphenyl)methyl]piperidin-4-yl}methyl)-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-5-({1-[(4-ethylphenyl)methyl]piperidin-4-yl}methyl)-2-methyl-1,2,4-triazol-3-one
• 别名: 4-ethyl-5-{[1-(4-ethylbenzyl)piperidin-4-yl]methyl}-2-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.32982165
• LogD (pH = 7.4): 1.8432367
• Log P: 3.6019921
• 摩尔折射率: 102.2638 cm^3
• 极化性: 39.172432 Å^3
• 极化表面积: 39.15 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: 0
• Log P: 1.8
• LOG S: -3.23
• 极化表面积: 43.06 Å^2
• 可自由旋转的化学键: 6