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

• ChemBase编号: 698392
• 分子式: C15H21N5O3S
• 平均质量: 351.42394
• 单一同位素质量: 351.13651056
• SMILES: S(=O)(=O)(c1ccc(C(=O)NCCC)cc1)NCCc1ncnn1C
• Canonical SMILES: CCCNC(=O)c1ccc(cc1)S(=O)(=O)NCCc1ncnn1C
• InChI: InChI=1S/C15H21N5O3S/c1-3-9-16-15(21)12-4-6-13(7-5-12)24(22,23)19-10-8-14-17-11-18-20(14)2/h4-7,11,19H,3,8-10H2,1-2H3,(H,16,21)
• InChIKey: GVGGSEJCYLKNPI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.897846
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5324742
• LogD (pH = 7.4): 0.53137016
• Log P: 0.53259206
• 摩尔折射率: 103.0768 cm^3
• 极化性: 34.99743 Å^3
• 极化表面积: 105.98 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: 0.61
• LOG S: -2.28
• 极化表面积: 105.98 Å^2
• 可自由旋转的化学键: 7