1-cyclohexyl-N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 383282
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c1(nnn(c1)C1CCCCC1)C(=O)N(Cc1c2c(nccc2)c(cc1)OC)C
• Canonical SMILES: COc1ccc(c2c1nccc2)CN(C(=O)c1nnn(c1)C1CCCCC1)C
• InChI: InChI=1S/C21H25N5O2/c1-25(13-15-10-11-19(28-2)20-17(15)9-6-12-22-20)21(27)18-14-26(24-23-18)16-7-4-3-5-8-16/h6,9-12,14,16H,3-5,7-8,13H2,1-2H3
• InChIKey: ZNCYDYJGQMQKCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-cyclohexyl-N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-1,2,3-triazole-4-carboxamide
• 别名: 1-cyclohexyl-N-[(8-methoxy-5-quinolinyl)methyl]-N-methyl-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): 3.2273643
• LogD (pH = 7.4): 3.2277944
• Log P: 3.2278
• 摩尔折射率: 117.8295 cm^3
• 极化性: 41.750244 Å^3
• 极化表面积: 73.14 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: 6
• 质子供体: 0
• Log P: 2.79
• LOG S: -4.12
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 4