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

• ChemBase编号: 574937
• 分子式: C18H17N7O2
• 平均质量: 363.37328
• 单一同位素质量: 363.14437282
• SMILES: n1c(cnn1C)NC(=O)Cn1ncc(c2c3c(nccc3)c(cc2)OC)c1
• Canonical SMILES: COc1ccc(c2c1nccc2)c1cnn(c1)CC(=O)Nc1cnn(n1)C
• InChI: InChI=1S/C18H17N7O2/c1-24-20-9-16(23-24)22-17(26)11-25-10-12(8-21-25)13-5-6-15(27-2)18-14(13)4-3-7-19-18/h3-10H,11H2,1-2H3,(H,22,23,26)
• InChIKey: XAWKMLQTYZDRRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(8-methoxyquinolin-5-yl)-1H-pyrazol-1-yl]-N-(2-methyl-2H-1,2,3-triazol-4-yl)acetamide
• IUPAC传统名: 2-[4-(8-methoxyquinolin-5-yl)pyrazol-1-yl]-N-(2-methyl-1,2,3-triazol-4-yl)acetamide
• 别名: 2-[4-(8-methoxyquinolin-5-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): 1.3065418
• LogD (pH = 7.4): 1.3070548
• Log P: 1.3072172
• 摩尔折射率: 122.9895 cm^3
• 极化性: 39.37629 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: 1.54
• LOG S: -3.16
• 极化表面积: 99.75 Å^2
• 可自由旋转的化学键: 5