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

• ChemBase编号: 623393
• 分子式: C18H24N4O3S
• 平均质量: 376.47316
• 单一同位素质量: 376.15691165
• SMILES: n1(c(=O)n(nc1C1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1)C)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCN(CC1)S(=O)(=O)/C=C/c1ccccc1
• InChI: InChI=1S/C18H24N4O3S/c1-3-22-17(19-20(2)18(22)23)16-9-12-21(13-10-16)26(24,25)14-11-15-7-5-4-6-8-15/h4-8,11,14,16H,3,9-10,12-13H2,1-2H3/b14-11+
• InChIKey: YCXBZHMJENZEBA-SDNWHVSQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7883475
• LogD (pH = 7.4): 1.7883475
• Log P: 1.7883475
• 摩尔折射率: 101.2316 cm^3
• 极化性: 39.20689 Å^3
• 极化表面积: 73.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.3
• LOG S: -3.51
• 极化表面积: 77.2 Å^2
• 可自由旋转的化学键: 4