1-[(4-chlorophenyl)methyl]-N-(3-ethoxy-2-hydroxypropyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 723206
• 分子式: C15H19ClN4O3
• 平均质量: 338.78936
• 单一同位素质量: 338.11456817
• SMILES: c1(nnn(c1)Cc1ccc(Cl)cc1)C(=O)NCC(O)COCC
• Canonical SMILES: CCOCC(CNC(=O)c1nnn(c1)Cc1ccc(cc1)Cl)O
• InChI: InChI=1S/C15H19ClN4O3/c1-2-23-10-13(21)7-17-15(22)14-9-20(19-18-14)8-11-3-5-12(16)6-4-11/h3-6,9,13,21H,2,7-8,10H2,1H3,(H,17,22)
• InChIKey: CIVKQUWUXQFNDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-chlorophenyl)methyl]-N-(3-ethoxy-2-hydroxypropyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(4-chlorophenyl)methyl]-N-(3-ethoxy-2-hydroxypropyl)-1,2,3-triazole-4-carboxamide
• 别名: 1-(4-chlorobenzyl)-N-(3-ethoxy-2-hydroxypropyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.686698
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4884117
• LogD (pH = 7.4): 1.4883921
• Log P: 1.488412
• 摩尔折射率: 98.0935 cm^3
• 极化性: 32.940205 Å^3
• 极化表面积: 89.27 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: 6
• 质子供体: 2
• Log P: 0.97
• LOG S: -4.27
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 6