ethyl 5-[(2,1,3-benzothiadiazol-5-ylmethyl)carbamoyl]-1H-imidazole-4-carboxylate

• ChemBase编号: 377807
• 分子式: C14H13N5O3S
• 平均质量: 331.34972
• 单一同位素质量: 331.0739103
• SMILES: c1(c(C(=O)NCc2cc3c(nsn3)cc2)[nH]cn1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nc[nH]c1C(=O)NCc1ccc2c(c1)nsn2
• InChI: InChI=1S/C14H13N5O3S/c1-2-22-14(21)12-11(16-7-17-12)13(20)15-6-8-3-4-9-10(5-8)19-23-18-9/h3-5,7H,2,6H2,1H3,(H,15,20)(H,16,17)
• InChIKey: WDLKZYZPUWQKDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-[(2,1,3-benzothiadiazol-5-ylmethyl)carbamoyl]-1H-imidazole-4-carboxylate
• IUPAC传统名: ethyl 5-[(2,1,3-benzothiadiazol-5-ylmethyl)carbamoyl]-1H-imidazole-4-carboxylate
• 别名: ethyl 5-{[(2,1,3-benzothiadiazol-5-ylmethyl)amino]carbonyl}-1H-imidazole-4-carboxylate

理论计算性质

JChem

• Acid pKa: 6.4256234
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2192541
• LogD (pH = 7.4): 0.5374376
• Log P: 1.2633307
• 摩尔折射率: 84.3623 cm^3
• 极化性: 32.231903 Å^3
• 极化表面积: 109.86 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: 6
• 质子供体: 2
• Log P: 1.47
• LOG S: -2.87
• 极化表面积: 109.86 Å^2
• 可自由旋转的化学键: 6