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

• ChemBase编号: 686861
• 分子式: C19H18N6O2
• 平均质量: 362.38522
• 单一同位素质量: 362.14912385
• SMILES: n1c(c2c(n1CC(=O)Nc1n(ncc1)C)cccc2)c1c(nccc1)OC
• Canonical SMILES: COc1ncccc1c1nn(c2c1cccc2)CC(=O)Nc1ccnn1C
• InChI: InChI=1S/C19H18N6O2/c1-24-16(9-11-21-24)22-17(26)12-25-15-8-4-3-6-13(15)18(23-25)14-7-5-10-20-19(14)27-2/h3-11H,12H2,1-2H3,(H,22,26)
• InChIKey: RCPZGEHREJAZCG-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-(1-methyl-1H-pyrazol-5-yl)acetamide
• IUPAC传统名: 2-[3-(2-methoxypyridin-3-yl)indazol-1-yl]-N-(2-methylpyrazol-3-yl)acetamide
• 别名: 2-[3-(2-methoxypyridin-3-yl)-1H-indazol-1-yl]-N-(1-methyl-1H-pyrazol-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.076676
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1013143
• LogD (pH = 7.4): 2.101605
• Log P: 2.1016095
• 摩尔折射率: 123.1917 cm^3
• 极化性: 40.270283 Å^3
• 极化表面积: 86.86 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: 5
• 质子供体: 1
• Log P: 2.17
• LOG S: -3.7
• 极化表面积: 86.86 Å^2
• 可自由旋转的化学键: 5