N-ethyl-N-methyl-3-{[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]sulfamoyl}benzamide

• ChemBase编号: 538112
• 分子式: C15H21N5O3S
• 平均质量: 351.42394
• 单一同位素质量: 351.13651056
• SMILES: S(=O)(=O)(NC(Cn1ncnc1)C)c1cc(C(=O)N(CC)C)ccc1
• Canonical SMILES: CCN(C(=O)c1cccc(c1)S(=O)(=O)NC(Cn1cncn1)C)C
• InChI: InChI=1S/C15H21N5O3S/c1-4-19(3)15(21)13-6-5-7-14(8-13)24(22,23)18-12(2)9-20-11-16-10-17-20/h5-8,10-12,18H,4,9H2,1-3H3
• InChIKey: LZSMEMPNSRMZIE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.867382
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.41713485
• LogD (pH = 7.4): 0.4160772
• Log P: 0.41738933
• 摩尔折射率: 103.3183 cm^3
• 极化性: 35.074135 Å^3
• 极化表面积: 97.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.3
• LOG S: -2.82
• 极化表面积: 97.19 Å^2
• 可自由旋转的化学键: 6