2-(2-ethyl-1H-imidazol-1-yl)-N-[1-methyl-4-(pyridin-3-yloxy)-1H-indazol-3-yl]acetamide

• ChemBase编号: 694668
• 分子式: C20H20N6O2
• 平均质量: 376.4118
• 单一同位素质量: 376.16477391
• SMILES: c1(nn(c2c1c(Oc1cnccc1)ccc2)C)NC(=O)Cn1c(ncc1)CC
• Canonical SMILES: CCc1nccn1CC(=O)Nc1nn(c2c1c(ccc2)Oc1cccnc1)C
• InChI: InChI=1S/C20H20N6O2/c1-3-17-22-10-11-26(17)13-18(27)23-20-19-15(25(2)24-20)7-4-8-16(19)28-14-6-5-9-21-12-14/h4-12H,3,13H2,1-2H3,(H,23,24,27)
• InChIKey: WUNZZOANEIYLFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-ethyl-1H-imidazol-1-yl)-N-[1-methyl-4-(pyridin-3-yloxy)-1H-indazol-3-yl]acetamide
• IUPAC传统名: 2-(2-ethylimidazol-1-yl)-N-[1-methyl-4-(pyridin-3-yloxy)indazol-3-yl]acetamide
• 别名: 2-(2-ethyl-1H-imidazol-1-yl)-N-[1-methyl-4-(pyridin-3-yloxy)-1H-indazol-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 11.048887
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1088935
• LogD (pH = 7.4): 1.9621773
• Log P: 2.1381478
• 摩尔折射率: 116.9675 cm^3
• 极化性: 40.72805 Å^3
• 极化表面积: 86.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.72
• LOG S: -4.27
• 极化表面积: 86.86 Å^2
• 可自由旋转的化学键: 6