1-[2-(2,5-dimethoxybenzenesulfonamido)ethyl]-N-phenyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 671984
• 分子式: C19H21N5O5S
• 平均质量: 431.46554
• 单一同位素质量: 431.1263398
• SMILES: S(=O)(=O)(c1cc(ccc1OC)OC)NCCn1nnc(c1)C(=O)Nc1ccccc1
• Canonical SMILES: COc1ccc(c(c1)S(=O)(=O)NCCn1nnc(c1)C(=O)Nc1ccccc1)OC
• InChI: InChI=1S/C19H21N5O5S/c1-28-15-8-9-17(29-2)18(12-15)30(26,27)20-10-11-24-13-16(22-23-24)19(25)21-14-6-4-3-5-7-14/h3-9,12-13,20H,10-11H2,1-2H3,(H,21,25)
• InChIKey: WPKGLBDHBMZSAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2,5-dimethoxybenzenesulfonamido)ethyl]-N-phenyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[2-(2,5-dimethoxybenzenesulfonamido)ethyl]-N-phenyl-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-{[(2,5-dimethoxyphenyl)sulfonyl]amino}ethyl)-N-phenyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.425301
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.8140045
• LogD (pH = 7.4): 1.8104379
• Log P: 1.8140503
• 摩尔折射率: 122.5499 cm^3
• 极化性: 42.56082 Å^3
• 极化表面积: 124.44 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 9
• 质子供体: 2
• Log P: 1.45
• LOG S: -3.92
• 极化表面积: 124.44 Å^2
• 可自由旋转的化学键: 6