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

• ChemBase编号: 528678
• 分子式: C17H24N4O3S
• 平均质量: 364.46246
• 单一同位素质量: 364.15691165
• SMILES: S(=O)(=O)(N1CCC(c2n(c(=O)[nH]n2)CC)CC1)c1cc(c(cc1)C)C
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCN(CC1)S(=O)(=O)c1ccc(c(c1)C)C
• InChI: InChI=1S/C17H24N4O3S/c1-4-21-16(18-19-17(21)22)14-7-9-20(10-8-14)25(23,24)15-6-5-12(2)13(3)11-15/h5-6,11,14H,4,7-10H2,1-3H3,(H,19,22)
• InChIKey: ZTBBKTVGDTVROO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.509676
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3705494
• LogD (pH = 7.4): 2.3702416
• Log P: 2.3705535
• 摩尔折射率: 96.6408 cm^3
• 极化性: 37.362865 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: 2.83
• LOG S: -4.27
• 极化表面积: 88.06 Å^2
• 可自由旋转的化学键: 3