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

• ChemBase编号: 487434
• 分子式: C17H23N5O3S
• 平均质量: 377.46122
• 单一同位素质量: 377.15216062
• SMILES: S(=O)(=O)(NCc1nc([nH]n1)C)c1cc(C(=O)N(CC(=C)C)CC)ccc1
• Canonical SMILES: CCN(C(=O)c1cccc(c1)S(=O)(=O)NCc1n[nH]c(n1)C)CC(=C)C
• InChI: InChI=1S/C17H23N5O3S/c1-5-22(11-12(2)3)17(23)14-7-6-8-15(9-14)26(24,25)18-10-16-19-13(4)20-21-16/h6-9,18H,2,5,10-11H2,1,3-4H3,(H,19,20,21)
• InChIKey: RYHRUXBDNLVTTC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.97886
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5114655
• LogD (pH = 7.4): 1.5009942
• Log P: 1.5119268
• 摩尔折射率: 101.6032 cm^3
• 极化性: 38.411816 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: 0.95
• LOG S: -2.76
• 极化表面积: 108.05 Å^2
• 可自由旋转的化学键: 7