N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-1H-1,2,3-triazole-5-carboxamide

• ChemBase编号: 454566
• 分子式: C15H15N5O2
• 平均质量: 297.3119
• 单一同位素质量: 297.12257475
• SMILES: c1([nH]nnc1)C(=O)NCCOc1c2nc(ccc2ccc1)C
• Canonical SMILES: Cc1ccc2c(n1)c(OCCNC(=O)c1cnn[nH]1)ccc2
• InChI: InChI=1S/C15H15N5O2/c1-10-5-6-11-3-2-4-13(14(11)18-10)22-8-7-16-15(21)12-9-17-20-19-12/h2-6,9H,7-8H2,1H3,(H,16,21)(H,17,19,20)
• InChIKey: ORVJGXCNJGAIOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-1H-1,2,3-triazole-5-carboxamide
• IUPAC传统名: N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-3H-1,2,3-triazole-4-carboxamide
• 别名: N-{2-[(2-methyl-8-quinolinyl)oxy]ethyl}-1H-1,2,3-triazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 6.1611204
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7364798
• LogD (pH = 7.4): -0.2864682
• Log P: 0.8239459
• 摩尔折射率: 81.02 cm^3
• 极化性: 31.438484 Å^3
• 极化表面积: 92.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.95
• LOG S: -2.18
• 极化表面积: 92.79 Å^2
• 可自由旋转的化学键: 5