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

• ChemBase编号: 767972
• 分子式: C17H24N4O3S
• 平均质量: 364.46246
• 单一同位素质量: 364.15691165
• SMILES: n1(c(=O)n(c(n1)C1CNCCC1)CC)CS(=O)(=O)c1ccc(cc1)C
• Canonical SMILES: CCn1c(nn(c1=O)CS(=O)(=O)c1ccc(cc1)C)C1CCCNC1
• InChI: InChI=1S/C17H24N4O3S/c1-3-20-16(14-5-4-10-18-11-14)19-21(17(20)22)12-25(23,24)15-8-6-13(2)7-9-15/h6-9,14,18H,3-5,10-12H2,1-2H3
• InChIKey: VHHISMDSRKTWJC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.658205
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3155494
• LogD (pH = 7.4): 0.07350781
• Log P: 1.768118
• 摩尔折射率: 95.8663 cm^3
• 极化性: 37.81626 Å^3
• 极化表面积: 82.08 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: 5
• 质子供体: 1
• Log P: -0.02
• LOG S: -3.15
• 极化表面积: 85.99 Å^2
• 可自由旋转的化学键: 5