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

• ChemBase编号: 592998
• 分子式: C17H25N5O3S
• 平均质量: 379.4771
• 单一同位素质量: 379.16781069
• SMILES: S(=O)(=O)(NC(c1nc([nH]n1)C)C)c1cc(C(=O)NCCCCC)ccc1
• Canonical SMILES: CCCCCNC(=O)c1cccc(c1)S(=O)(=O)NC(c1n[nH]c(n1)C)C
• InChI: InChI=1S/C17H25N5O3S/c1-4-5-6-10-18-17(23)14-8-7-9-15(11-14)26(24,25)22-12(2)16-19-13(3)20-21-16/h7-9,11-12,22H,4-6,10H2,1-3H3,(H,18,23)(H,19,20,21)
• InChIKey: NZLMWPGQBOGRFE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 3
• Log P: 1.93
• LOG S: -3.62
• 极化表面积: 116.84 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 8.962399
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.1685667
• LogD (pH = 7.4): 2.157637
• Log P: 2.1689878
• 摩尔折射率: 101.4817 cm^3
• 极化性: 38.65894 Å^3
• 极化表面积: 116.84 Å^2
• 可自由旋转的化学键: 8