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

• ChemBase编号: 394295
• 分子式: C15H22N4O3S2
• 平均质量: 370.49018
• 单一同位素质量: 370.11333258
• SMILES: S(=O)(=O)(c1scc(c1)C)N1CC(c2n(c(=O)n(n2)C)CC)CCC1
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCCN(C1)S(=O)(=O)c1scc(c1)C
• InChI: InChI=1S/C15H22N4O3S2/c1-4-19-14(16-17(3)15(19)20)12-6-5-7-18(9-12)24(21,22)13-8-11(2)10-23-13/h8,10,12H,4-7,9H2,1-3H3
• InChIKey: QLBXPNQNUVBWBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-1-methyl-3-{1-[(4-methylthiophen-2-yl)sulfonyl]piperidin-3-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-2-methyl-5-[1-(4-methylthiophen-2-ylsulfonyl)piperidin-3-yl]-1,2,4-triazol-3-one
• 别名: 4-ethyl-2-methyl-5-{1-[(4-methyl-2-thienyl)sulfonyl]piperidin-3-yl}-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): 2.1831536
• LogD (pH = 7.4): 2.1831536
• Log P: 2.1831536
• 摩尔折射率: 92.608 cm^3
• 极化性: 36.18783 Å^3
• 极化表面积: 73.29 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: 0
• Log P: 0.42
• LOG S: -2.26
• 极化表面积: 77.2 Å^2
• 可自由旋转的化学键: 3