3-amino-N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-1H-1,2,4-triazole-5-carboxamide

• ChemBase编号: 846272
• 分子式: C15H16N6O2
• 平均质量: 312.32654
• 单一同位素质量: 312.13347378
• SMILES: n1c([nH]nc1N)C(=O)NCCOc1c2nc(ccc2ccc1)C
• Canonical SMILES: Cc1ccc2c(n1)c(OCCNC(=O)c1[nH]nc(n1)N)ccc2
• InChI: InChI=1S/C15H16N6O2/c1-9-5-6-10-3-2-4-11(12(10)18-9)23-8-7-17-14(22)13-19-15(16)21-20-13/h2-6H,7-8H2,1H3,(H,17,22)(H3,16,19,20,21)
• InChIKey: JZDRLVHJCZPMIR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.9578395
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.82032615
• LogD (pH = 7.4): 0.72246116
• Log P: 0.8257059
• 摩尔折射率: 86.0832 cm^3
• 极化性: 32.578197 Å^3
• 极化表面积: 118.81 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: 3
• Log P: 0.53
• LOG S: -1.93
• 极化表面积: 118.81 Å^2
• 可自由旋转的化学键: 5