N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]-4-sulfamoylbenzamide

• ChemBase编号: 536642
• 分子式: C16H15N5O3S
• 平均质量: 357.387
• 单一同位素质量: 357.08956037
• SMILES: S(=O)(=O)(c1ccc(C(=O)NCc2nc(n[nH]2)c2ccccc2)cc1)N
• Canonical SMILES: O=C(c1ccc(cc1)S(=O)(=O)N)NCc1[nH]nc(n1)c1ccccc1
• InChI: InChI=1S/C16H15N5O3S/c17-25(23,24)13-8-6-12(7-9-13)16(22)18-10-14-19-15(21-20-14)11-4-2-1-3-5-11/h1-9H,10H2,(H,18,22)(H2,17,23,24)(H,19,20,21)
• InChIKey: ZBYDNPSOVCZXPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]-4-sulfamoylbenzamide
• IUPAC传统名: N-[(5-phenyl-2H-1,2,4-triazol-3-yl)methyl]-4-sulfamoylbenzamide
• 别名: 4-(aminosulfonyl)-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 8.04518
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.5675647
• LogD (pH = 7.4): 1.4827553
• Log P: 1.5687733
• 摩尔折射率: 104.4032 cm^3
• 极化性: 36.098705 Å^3
• 极化表面积: 130.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.11
• LOG S: -2.75
• 极化表面积: 130.83 Å^2
• 可自由旋转的化学键: 5