4-{[3-(4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}-N-methylbenzene-1-sulfonamide

• ChemBase编号: 741149
• 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)C1CN(Cc2ccc(S(=O)(=O)NC)cc2)CCC1)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCCN(C1)Cc1ccc(cc1)S(=O)(=O)NC
• InChI: InChI=1S/C17H25N5O3S/c1-3-22-16(19-20-17(22)23)14-5-4-10-21(12-14)11-13-6-8-15(9-7-13)26(24,25)18-2/h6-9,14,18H,3-5,10-12H2,1-2H3,(H,20,23)
• InChIKey: QRUCYTNWHDEQMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}-N-methylbenzene-1-sulfonamide
• IUPAC传统名: 4-{[3-(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}-N-methylbenzenesulfonamide
• 别名: 4-{[3-(4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}-N-methylbenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.010006
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.47286588
• LogD (pH = 7.4): 1.0082896
• Log P: 1.2173388
• 摩尔折射率: 100.0504 cm^3
• 极化性: 39.036892 Å^3
• 极化表面积: 94.11 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: 2
• Log P: -0.37
• LOG S: -2.96
• 极化表面积: 100.09 Å^2
• 可自由旋转的化学键: 5