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

• ChemBase编号: 400020
• 分子式: C20H20N6O2
• 平均质量: 376.4118
• 单一同位素质量: 376.16477391
• SMILES: n1c(c2c(n1CC(=O)Nc1n(nc(c1)C)C)cccc2)c1c(nccc1)OC
• Canonical SMILES: COc1ncccc1c1nn(c2c1cccc2)CC(=O)Nc1cc(nn1C)C
• InChI: InChI=1S/C20H20N6O2/c1-13-11-17(25(2)23-13)22-18(27)12-26-16-9-5-4-7-14(16)19(24-26)15-8-6-10-21-20(15)28-3/h4-11H,12H2,1-3H3,(H,22,27)
• InChIKey: YXMUVARPGXFIGW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.06659
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2320948
• LogD (pH = 7.4): 2.2329676
• Log P: 2.2329798
• 摩尔折射率: 127.7832 cm^3
• 极化性: 42.032772 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: 2.44
• LOG S: -4.03
• 极化表面积: 86.86 Å^2
• 可自由旋转的化学键: 5