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

• ChemBase编号: 486691
• 分子式: C17H17N5O3S
• 平均质量: 371.41358
• 单一同位素质量: 371.10521043
• SMILES: S(=O)(=O)(c1ccc(C(=O)NCCc2nc(n[nH]2)c2ccccc2)cc1)N
• Canonical SMILES: O=C(c1ccc(cc1)S(=O)(=O)N)NCCc1[nH]nc(n1)c1ccccc1
• InChI: InChI=1S/C17H17N5O3S/c18-26(24,25)14-8-6-13(7-9-14)17(23)19-11-10-15-20-16(22-21-15)12-4-2-1-3-5-12/h1-9H,10-11H2,(H,19,23)(H2,18,24,25)(H,20,21,22)
• InChIKey: HDBWSECJHFQCHA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.74302
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.7592965
• LogD (pH = 7.4): 1.7408494
• Log P: 1.7595537
• 摩尔折射率: 109.1026 cm^3
• 极化性: 37.93439 Å^3
• 极化表面积: 130.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.28
• LOG S: -3.0
• 极化表面积: 130.83 Å^2
• 可自由旋转的化学键: 6