2-[3-(2-methoxypyridin-3-yl)-1H-indazol-1-yl]-N-(2-methyl-2H-1,2,3-triazol-4-yl)acetamide

• ChemBase编号: 697630
• 分子式: C18H17N7O2
• 平均质量: 363.37328
• 单一同位素质量: 363.14437282
• SMILES: n1c(c2c(n1CC(=O)Nc1nn(nc1)C)cccc2)c1c(nccc1)OC
• Canonical SMILES: COc1ncccc1c1nn(c2c1cccc2)CC(=O)Nc1cnn(n1)C
• InChI: InChI=1S/C18H17N7O2/c1-24-20-10-15(22-24)21-16(26)11-25-14-8-4-3-6-12(14)17(23-25)13-7-5-9-19-18(13)27-2/h3-10H,11H2,1-2H3,(H,21,22,26)
• InChIKey: DQNSYQWQYDWQLR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.827432
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9308612
• LogD (pH = 7.4): 1.930919
• Log P: 1.9310759
• 摩尔折射率: 123.1805 cm^3
• 极化性: 39.376472 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: 1.88
• LOG S: -3.45
• 极化表面积: 99.75 Å^2
• 可自由旋转的化学键: 5