N-(2-methoxyethyl)-1-phenyl-N-(1,3-thiazol-2-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 663786
• 分子式: C16H17N5O2S
• 平均质量: 343.40348
• 单一同位素质量: 343.11029581
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)N(Cc1nccs1)CCOC
• Canonical SMILES: COCCN(C(=O)c1nnn(c1)c1ccccc1)Cc1nccs1
• InChI: InChI=1S/C16H17N5O2S/c1-23-9-8-20(12-15-17-7-10-24-15)16(22)14-11-21(19-18-14)13-5-3-2-4-6-13/h2-7,10-11H,8-9,12H2,1H3
• InChIKey: KYGJLODGVZOCON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-1-phenyl-N-(1,3-thiazol-2-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-1-phenyl-N-(1,3-thiazol-2-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-(2-methoxyethyl)-1-phenyl-N-(1,3-thiazol-2-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7712946
• LogD (pH = 7.4): 1.7714857
• Log P: 1.7714881
• 摩尔折射率: 91.468 cm^3
• 极化性: 34.832905 Å^3
• 极化表面积: 73.14 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: 5
• 质子供体: 0
• Log P: 1.36
• LOG S: -2.87
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 7