N-ethyl-3-{[1-(1-ethyl-1H-1,2,4-triazol-5-yl)propyl]sulfamoyl}-N-methylbenzamide

• ChemBase编号: 601147
• 分子式: C17H25N5O3S
• 平均质量: 379.4771
• 单一同位素质量: 379.16781069
• SMILES: S(=O)(=O)(NC(c1ncnn1CC)CC)c1cc(C(=O)N(CC)C)ccc1
• Canonical SMILES: CCN(C(=O)c1cccc(c1)S(=O)(=O)NC(c1ncnn1CC)CC)C
• InChI: InChI=1S/C17H25N5O3S/c1-5-15(16-18-12-19-22(16)7-3)20-26(24,25)14-10-8-9-13(11-14)17(23)21(4)6-2/h8-12,15,20H,5-7H2,1-4H3
• InChIKey: YAOVYPGWDVWWKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-3-{[1-(1-ethyl-1H-1,2,4-triazol-5-yl)propyl]sulfamoyl}-N-methylbenzamide
• IUPAC传统名: N-ethyl-3-{[1-(2-ethyl-1,2,4-triazol-3-yl)propyl]sulfamoyl}-N-methylbenzamide
• 别名: N-ethyl-3-({[1-(1-ethyl-1H-1,2,4-triazol-5-yl)propyl]amino}sulfonyl)-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 9.847705
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4447734
• LogD (pH = 7.4): 1.4434574
• Log P: 1.4448276
• 摩尔折射率: 112.5166 cm^3
• 极化性: 38.657257 Å^3
• 极化表面积: 97.19 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.84
• LOG S: -2.68
• 极化表面积: 97.19 Å^2
• 可自由旋转的化学键: 7