3-{[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl](methyl)sulfamoyl}-N-ethyl-N-methylbenzamide

• ChemBase编号: 838107
• 分子式: C18H26N4O3S
• 平均质量: 378.48904
• 单一同位素质量: 378.17256171
• SMILES: S(=O)(=O)(c1cc(C(=O)N(CC)C)ccc1)N(CCn1nc(cc1C)C)C
• Canonical SMILES: CCN(C(=O)c1cccc(c1)S(=O)(=O)N(CCn1nc(cc1C)C)C)C
• InChI: InChI=1S/C18H26N4O3S/c1-6-20(4)18(23)16-8-7-9-17(13-16)26(24,25)21(5)10-11-22-15(3)12-14(2)19-22/h7-9,12-13H,6,10-11H2,1-5H3
• InChIKey: QLGBLOVSYFWYJZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2389647
• LogD (pH = 7.4): 1.2419039
• Log P: 1.2419416
• 摩尔折射率: 114.3633 cm^3
• 极化性: 39.436005 Å^3
• 极化表面积: 75.51 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: 4
• 质子供体: 0
• Log P: 1.91
• LOG S: -3.59
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 6