4-(4-benzyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)-N-ethyl-N-methylpiperidine-1-sulfonamide

• ChemBase编号: 467185
• 分子式: C17H25N5O3S
• 平均质量: 379.4771
• 单一同位素质量: 379.16781069
• SMILES: n1(c(n[nH]c1=O)C1CCN(S(=O)(=O)N(CC)C)CC1)Cc1ccccc1
• Canonical SMILES: CCN(S(=O)(=O)N1CCC(CC1)c1n[nH]c(=O)n1Cc1ccccc1)C
• InChI: InChI=1S/C17H25N5O3S/c1-3-20(2)26(24,25)21-11-9-15(10-12-21)16-18-19-17(23)22(16)13-14-7-5-4-6-8-14/h4-8,15H,3,9-13H2,1-2H3,(H,19,23)
• InChIKey: HKOBINMIXPCQGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-benzyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)-N-ethyl-N-methylpiperidine-1-sulfonamide
• IUPAC传统名: 4-(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)-N-ethyl-N-methylpiperidine-1-sulfonamide
• 别名: 4-(4-benzyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)-N-ethyl-N-methylpiperidine-1-sulfonamide

理论计算性质

JChem

• Acid pKa: 10.499118
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.94495034
• LogD (pH = 7.4): 0.94463587
• Log P: 0.9449554
• 摩尔折射率: 99.5901 cm^3
• 极化性: 39.0759 Å^3
• 极化表面积: 85.32 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: 1
• Log P: -0.64
• LOG S: -2.73
• 极化表面积: 91.3 Å^2
• 可自由旋转的化学键: 4