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

• ChemBase编号: 846504
• 分子式: C18H24N4O3S
• 平均质量: 376.47316
• 单一同位素质量: 376.15691165
• SMILES: n1(c(nn(c1=O)C)C1CN(S(=O)(=O)/C=C/c2ccccc2)CCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCCN(C1)S(=O)(=O)/C=C/c1ccccc1
• InChI: InChI=1S/C18H24N4O3S/c1-3-22-17(19-20(2)18(22)23)16-10-7-12-21(14-16)26(24,25)13-11-15-8-5-4-6-9-15/h4-6,8-9,11,13,16H,3,7,10,12,14H2,1-2H3/b13-11+
• InChIKey: MOKPUFXRDJOPNB-ACCUITESSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-1-methyl-3-{1-[(E)-2-phenylethenesulfonyl]piperidin-3-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-3-yl}-1,2,4-triazol-3-one
• 别名: 4-ethyl-2-methyl-5-(1-{[(E)-2-phenylvinyl]sulfonyl}piperidin-3-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): 1.944255
• LogD (pH = 7.4): 1.944255
• Log P: 1.944255
• 摩尔折射率: 101.0776 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: 0.34
• LOG S: -3.54
• 极化表面积: 77.2 Å^2
• 可自由旋转的化学键: 4