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

• ChemBase编号: 593083
• 分子式: C21H22N6O
• 平均质量: 374.43898
• 单一同位素质量: 374.18550935
• SMILES: n1(ncc2c1ccc(c1c(c(ccc1)C)C)c2)CC(=O)Nc1nn(nc1)CC
• Canonical SMILES: CCn1ncc(n1)NC(=O)Cn1ncc2c1ccc(c2)c1cccc(c1C)C
• InChI: InChI=1S/C21H22N6O/c1-4-27-23-12-20(25-27)24-21(28)13-26-19-9-8-16(10-17(19)11-22-26)18-7-5-6-14(2)15(18)3/h5-12H,4,13H2,1-3H3,(H,24,25,28)
• InChIKey: JFGQEVHLNZROAT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.8264885
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7097497
• LogD (pH = 7.4): 3.7096078
• Log P: 3.7097626
• 摩尔折射率: 133.7637 cm^3
• 极化性: 43.13368 Å^3
• 极化表面积: 77.63 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: 4
• 质子供体: 1
• Log P: 3.89
• LOG S: -5.25
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 5