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

• ChemBase编号: 490113
• 分子式: C17H24N4O3S
• 平均质量: 364.46246
• 单一同位素质量: 364.15691165
• SMILES: S(=O)(=O)(N1CC(c2n(c(=O)[nH]n2)CC)CCC1)c1cc(c(cc1)C)C
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCCN(C1)S(=O)(=O)c1ccc(c(c1)C)C
• InChI: InChI=1S/C17H24N4O3S/c1-4-21-16(18-19-17(21)22)14-6-5-9-20(11-14)25(23,24)15-8-7-12(2)13(3)10-15/h7-8,10,14H,4-6,9,11H2,1-3H3,(H,19,22)
• InChIKey: AERXCERNFGEZJR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.12828
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5264513
• LogD (pH = 7.4): 2.5257108
• Log P: 2.526461
• 摩尔折射率: 96.4868 cm^3
• 极化性: 37.36286 Å^3
• 极化表面积: 82.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.52
• LOG S: -3.15
• 极化表面积: 88.06 Å^2
• 可自由旋转的化学键: 3