2-[4-(8-methoxy-2-methylquinolin-5-yl)-3,5-dimethyl-1H-pyrazol-1-yl]-N-(2-methyl-2H-1,2,3-triazol-4-yl)acetamide

• ChemBase编号: 605654
• 分子式: C21H23N7O2
• 平均质量: 405.45302
• 单一同位素质量: 405.19132301
• SMILES: n1(nc(c(c2c3c(nc(cc3)C)c(cc2)OC)c1C)C)CC(=O)Nc1nn(nc1)C
• Canonical SMILES: COc1ccc(c2c1nc(C)cc2)c1c(C)nn(c1C)CC(=O)Nc1cnn(n1)C
• InChI: InChI=1S/C21H23N7O2/c1-12-6-7-16-15(8-9-17(30-5)21(16)23-12)20-13(2)25-28(14(20)3)11-19(29)24-18-10-22-27(4)26-18/h6-10H,11H2,1-5H3,(H,24,26,29)
• InChIKey: IGDXPTOGKUPJHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(8-methoxy-2-methylquinolin-5-yl)-3,5-dimethyl-1H-pyrazol-1-yl]-N-(2-methyl-2H-1,2,3-triazol-4-yl)acetamide
• IUPAC传统名: 2-[4-(8-methoxy-2-methylquinolin-5-yl)-3,5-dimethylpyrazol-1-yl]-N-(2-methyl-1,2,3-triazol-4-yl)acetamide
• 别名: 2-[4-(8-methoxy-2-methylquinolin-5-yl)-3,5-dimethyl-1H-pyrazol-1-yl]-N-(2-methyl-2H-1,2,3-triazol-4-yl)acetam

理论计算性质

JChem

• Acid pKa: 10.827589
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7656865
• LogD (pH = 7.4): 1.7693164
• Log P: 1.769519
• 摩尔折射率: 137.3222 cm^3
• 极化性: 44.663795 Å^3
• 极化表面积: 99.75 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.97
• LOG S: -3.84
• 极化表面积: 99.75 Å^2
• 可自由旋转的化学键: 5