4-[(prop-2-en-1-yl)sulfamoyl]-N-[1-(1-propyl-1H-1,2,4-triazol-5-yl)ethyl]benzamide

• ChemBase编号: 715859
• 分子式: C17H23N5O3S
• 平均质量: 377.46122
• 单一同位素质量: 377.15216062
• SMILES: S(=O)(=O)(c1ccc(C(=O)NC(c2ncnn2CCC)C)cc1)NCC=C
• Canonical SMILES: CCCn1ncnc1C(NC(=O)c1ccc(cc1)S(=O)(=O)NCC=C)C
• InChI: InChI=1S/C17H23N5O3S/c1-4-10-20-26(24,25)15-8-6-14(7-9-15)17(23)21-13(3)16-18-12-19-22(16)11-5-2/h4,6-9,12-13,20H,1,5,10-11H2,2-3H3,(H,21,23)
• InChIKey: PMTUYKCUVJACCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(prop-2-en-1-yl)sulfamoyl]-N-[1-(1-propyl-1H-1,2,4-triazol-5-yl)ethyl]benzamide
• IUPAC传统名: 4-[(prop-2-en-1-yl)sulfamoyl]-N-[1-(2-propyl-1,2,4-triazol-3-yl)ethyl]benzamide
• 别名: 4-[(allylamino)sulfonyl]-N-[1-(1-propyl-1H-1,2,4-triazol-5-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.883335
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5955385
• LogD (pH = 7.4): 1.5943309
• Log P: 1.5955935
• 摩尔折射率: 112.034 cm^3
• 极化性: 38.410892 Å^3
• 极化表面积: 105.98 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.62
• LOG S: -3.33
• 极化表面积: 105.98 Å^2
• 可自由旋转的化学键: 8