3-[(1-hydroxypropan-2-yl)sulfamoyl]-N-[2-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]benzamide

• ChemBase编号: 341451
• 分子式: C15H21N5O4S
• 平均质量: 367.42334
• 单一同位素质量: 367.13142518
• SMILES: S(=O)(=O)(NC(CO)C)c1cc(C(=O)NCCc2ncnn2C)ccc1
• Canonical SMILES: OCC(NS(=O)(=O)c1cccc(c1)C(=O)NCCc1ncnn1C)C
• InChI: InChI=1S/C15H21N5O4S/c1-11(9-21)19-25(23,24)13-5-3-4-12(8-13)15(22)16-7-6-14-17-10-18-20(14)2/h3-5,8,10-11,19,21H,6-7,9H2,1-2H3,(H,16,22)
• InChIKey: UEFYBWAIFBUSPY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.867608
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.6203844
• LogD (pH = 7.4): -0.62157506
• Log P: -0.62026525
• 摩尔折射率: 104.5153 cm^3
• 极化性: 35.665356 Å^3
• 极化表面积: 126.21 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: 6
• 质子供体: 3
• Log P: -0.78
• LOG S: -2.52
• 极化表面积: 126.21 Å^2
• 可自由旋转的化学键: 7