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

• ChemBase编号: 684217
• 分子式: C15H22N4O3S2
• 平均质量: 370.49018
• 单一同位素质量: 370.11333258
• SMILES: S(=O)(=O)(c1sccc1)N1CCC(Cc2n(c(=O)n(n2)C)CC)CC1
• Canonical SMILES: CCn1c(CC2CCN(CC2)S(=O)(=O)c2cccs2)nn(c1=O)C
• InChI: InChI=1S/C15H22N4O3S2/c1-3-19-13(16-17(2)15(19)20)11-12-6-8-18(9-7-12)24(21,22)14-5-4-10-23-14/h4-5,10,12H,3,6-9,11H2,1-2H3
• InChIKey: SMCVUPDUUXWJPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-1-methyl-3-{[1-(thiophene-2-sulfonyl)piperidin-4-yl]methyl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-2-methyl-5-{[1-(thiophene-2-sulfonyl)piperidin-4-yl]methyl}-1,2,4-triazol-3-one
• 别名: 4-ethyl-2-methyl-5-{[1-(2-thienylsulfonyl)piperidin-4-yl]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): 1.7024262
• LogD (pH = 7.4): 1.7024262
• Log P: 1.7024262
• 摩尔折射率: 92.2959 cm^3
• 极化性: 36.26738 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: 2.02
• LOG S: -3.62
• 极化表面积: 77.2 Å^2
• 可自由旋转的化学键: 4