N-{1-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}-4-sulfamoylbenzamide

• ChemBase编号: 766938
• 分子式: C14H19N5O4S
• 平均质量: 353.39676
• 单一同位素质量: 353.11577511
• SMILES: S(=O)(=O)(c1ccc(C(=O)NC(c2n(cnn2)CCOC)C)cc1)N
• Canonical SMILES: COCCn1cnnc1C(NC(=O)c1ccc(cc1)S(=O)(=O)N)C
• InChI: InChI=1S/C14H19N5O4S/c1-10(13-18-16-9-19(13)7-8-23-2)17-14(20)11-3-5-12(6-4-11)24(15,21)22/h3-6,9-10H,7-8H2,1-2H3,(H,17,20)(H2,15,21,22)
• InChIKey: OEBHCNBNAQKZER-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.947729
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.88234574
• LogD (pH = 7.4): -0.88331413
• Log P: -0.8822244
• 摩尔折射率: 89.7357 cm^3
• 极化性: 33.91652 Å^3
• 极化表面积: 129.2 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: 2
• Log P: -0.85
• LOG S: -2.36
• 极化表面积: 129.2 Å^2
• 可自由旋转的化学键: 7