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

• ChemBase编号: 840473
• 分子式: C15H20N4O5S2
• 平均质量: 400.4731
• 单一同位素质量: 400.08751176
• SMILES: S(=O)(=O)(c1c(C(=O)OC)scc1)N1CCC(c2n(c(=O)[nH]n2)CC)CC1
• Canonical SMILES: COC(=O)c1sccc1S(=O)(=O)N1CCC(CC1)c1n[nH]c(=O)n1CC
• InChI: InChI=1S/C15H20N4O5S2/c1-3-19-13(16-17-15(19)21)10-4-7-18(8-5-10)26(22,23)11-6-9-25-12(11)14(20)24-2/h6,9-10H,3-5,7-8H2,1-2H3,(H,17,21)
• InChIKey: HPBJGCBNLNRZPH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.509676
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2600651
• LogD (pH = 7.4): 1.2597572
• Log P: 1.260069
• 摩尔折射率: 95.4736 cm^3
• 极化性: 37.14639 Å^3
• 极化表面积: 108.38 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: 6
• 质子供体: 1
• Log P: 1.82
• LOG S: -3.68
• 极化表面积: 114.36 Å^2
• 可自由旋转的化学键: 5