N-methyl-3-{[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]sulfamoyl}-N-[2-(methylsulfanyl)ethyl]benzamide

• ChemBase编号: 816550
• 分子式: C15H21N5O3S2
• 平均质量: 383.48894
• 单一同位素质量: 383.10858156
• SMILES: S(=O)(=O)(NCc1nc([nH]n1)C)c1cc(C(=O)N(CCSC)C)ccc1
• Canonical SMILES: CSCCN(C(=O)c1cccc(c1)S(=O)(=O)NCc1n[nH]c(n1)C)C
• InChI: InChI=1S/C15H21N5O3S2/c1-11-17-14(19-18-11)10-16-25(22,23)13-6-4-5-12(9-13)15(21)20(2)7-8-24-3/h4-6,9,16H,7-8,10H2,1-3H3,(H,17,18,19)
• InChIKey: NUZIDFAXBCJUEQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.978945
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.9418945
• LogD (pH = 7.4): 0.931425
• Log P: 0.94235545
• 摩尔折射率: 100.5358 cm^3
• 极化性: 38.062363 Å^3
• 极化表面积: 108.05 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: 2
• Log P: -0.1
• LOG S: -3.22
• 极化表面积: 108.05 Å^2
• 可自由旋转的化学键: 7