2-[5-(2-methoxypyridin-3-yl)-1H-indazol-1-yl]-N-(1-methyl-1H-1,2,3-triazol-4-yl)acetamide

• ChemBase编号: 738804
• 分子式: C18H17N7O2
• 平均质量: 363.37328
• 单一同位素质量: 363.14437282
• SMILES: n1(ncc2c1ccc(c2)c1c(nccc1)OC)CC(=O)Nc1nnn(c1)C
• Canonical SMILES: COc1ncccc1c1ccc2c(c1)cnn2CC(=O)Nc1nnn(c1)C
• InChI: InChI=1S/C18H17N7O2/c1-24-10-16(22-23-24)21-17(26)11-25-15-6-5-12(8-13(15)9-20-25)14-4-3-7-19-18(14)27-2/h3-10H,11H2,1-2H3,(H,21,26)
• InChIKey: XMWHLVAQSPMRLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(2-methoxypyridin-3-yl)-1H-indazol-1-yl]-N-(1-methyl-1H-1,2,3-triazol-4-yl)acetamide
• IUPAC传统名: 2-[5-(2-methoxypyridin-3-yl)indazol-1-yl]-N-(1-methyl-1,2,3-triazol-4-yl)acetamide
• 别名: 2-[5-(2-methoxypyridin-3-yl)-1H-indazol-1-yl]-N-(1-methyl-1H-1,2,3-triazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 10.844387
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8393235
• LogD (pH = 7.4): 1.8398925
• Log P: 1.8400499
• 摩尔折射率: 122.9809 cm^3
• 极化性: 39.381153 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: 0.99
• LOG S: -2.69
• 极化表面积: 99.75 Å^2
• 可自由旋转的化学键: 5