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

• ChemBase编号: 447895
• 分子式: C19H19N7O2
• 平均质量: 377.39986
• 单一同位素质量: 377.16002288
• SMILES: c1(c2nc3c(c(c2)C)cccc3OC)cn(nc1)CC(=O)Nc1nn(nc1)C
• Canonical SMILES: COc1cccc2c1nc(cc2C)c1cnn(c1)CC(=O)Nc1cnn(n1)C
• InChI: InChI=1S/C19H19N7O2/c1-12-7-15(22-19-14(12)5-4-6-16(19)28-3)13-8-21-26(10-13)11-18(27)23-17-9-20-25(2)24-17/h4-10H,11H2,1-3H3,(H,23,24,27)
• InChIKey: WWIICVHATIMABL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.827722
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.206289
• LogD (pH = 7.4): 2.2063324
• Log P: 2.206489
• 摩尔折射率: 127.6587 cm^3
• 极化性: 41.142345 Å^3
• 极化表面积: 99.75 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: 1
• Log P: 2.4
• LOG S: -4.0
• 极化表面积: 99.75 Å^2
• 可自由旋转的化学键: 5