4-ethyl-1-methyl-3-[(1-phenylmethanesulfonylpiperidin-4-yl)methyl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 317038
• 分子式: C18H26N4O3S
• 平均质量: 378.48904
• 单一同位素质量: 378.17256171
• SMILES: n1(c(=O)n(nc1CC1CCN(S(=O)(=O)Cc2ccccc2)CC1)C)CC
• Canonical SMILES: CCn1c(CC2CCN(CC2)S(=O)(=O)Cc2ccccc2)nn(c1=O)C
• InChI: InChI=1S/C18H26N4O3S/c1-3-22-17(19-20(2)18(22)23)13-15-9-11-21(12-10-15)26(24,25)14-16-7-5-4-6-8-16/h4-8,15H,3,9-14H2,1-2H3
• InChIKey: HADQVWIKZPQSMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-1-methyl-3-[(1-phenylmethanesulfonylpiperidin-4-yl)methyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-2-methyl-5-[(1-phenylmethanesulfonylpiperidin-4-yl)methyl]-1,2,4-triazol-3-one
• 别名: 5-{[1-(benzylsulfonyl)piperidin-4-yl]methyl}-4-ethyl-2-methyl-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): 1.5181245
• LogD (pH = 7.4): 1.5181245
• Log P: 1.5181245
• 摩尔折射率: 100.6176 cm^3
• 极化性: 39.38037 Å^3
• 极化表面积: 73.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.93
• LOG S: -3.6
• 极化表面积: 77.2 Å^2
• 可自由旋转的化学键: 5