N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-3,4-dimethyl-5-sulfamoylbenzamide

• ChemBase编号: 381491
• 分子式: C15H21N5O3S
• 平均质量: 351.42394
• 单一同位素质量: 351.13651056
• SMILES: S(=O)(=O)(c1cc(C(=O)NC(c2ncnn2CC)C)cc(c1C)C)N
• Canonical SMILES: CCn1ncnc1C(NC(=O)c1cc(C)c(c(c1)S(=O)(=O)N)C)C
• InChI: InChI=1S/C15H21N5O3S/c1-5-20-14(17-8-18-20)11(4)19-15(21)12-6-9(2)10(3)13(7-12)24(16,22)23/h6-8,11H,5H2,1-4H3,(H,19,21)(H2,16,22,23)
• InChIKey: GVVOCXMHPRTMQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-3,4-dimethyl-5-sulfamoylbenzamide
• IUPAC传统名: N-[1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-3,4-dimethyl-5-sulfamoylbenzamide
• 别名: 3-(aminosulfonyl)-N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-4,5-dimethylbenzamide

理论计算性质

JChem

• Acid pKa: 10.177823
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1449406
• LogD (pH = 7.4): 1.1443462
• Log P: 1.144988
• 摩尔折射率: 103.533 cm^3
• 极化性: 34.850357 Å^3
• 极化表面积: 119.97 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: 0.91
• LOG S: -2.54
• 极化表面积: 119.97 Å^2
• 可自由旋转的化学键: 5