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

• ChemBase编号: 652830
• 分子式: C14H19N5O3S2
• 平均质量: 369.46236
• 单一同位素质量: 369.09293149
• SMILES: S(=O)(=O)(c1cc(C(=O)N(C)C)ccc1)NCCSc1n(cnn1)C
• Canonical SMILES: CN(C(=O)c1cccc(c1)S(=O)(=O)NCCSc1nncn1C)C
• InChI: InChI=1S/C14H19N5O3S2/c1-18(2)13(20)11-5-4-6-12(9-11)24(21,22)16-7-8-23-14-17-15-10-19(14)3/h4-6,9-10,16H,7-8H2,1-3H3
• InChIKey: RDSXCZBRKBQGKZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.879681
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.10005107
• LogD (pH = 7.4): 0.098927684
• Log P: 0.100202054
• 摩尔折射率: 96.5765 cm^3
• 极化性: 36.25318 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: 0.1
• LOG S: -3.29
• 极化表面积: 97.19 Å^2
• 可自由旋转的化学键: 6