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

• ChemBase编号: 437616
• 分子式: C17H17N7O2
• 平均质量: 351.36258
• 单一同位素质量: 351.14437282
• SMILES: c1(nn(c2c1cccc2)CC(=O)Nc1nn(nc1)C)c1c(onc1C)C
• Canonical SMILES: O=C(Cn1nc(c2c1cccc2)c1c(C)noc1C)Nc1cnn(n1)C
• InChI: InChI=1S/C17H17N7O2/c1-10-16(11(2)26-22-10)17-12-6-4-5-7-13(12)24(21-17)9-15(25)19-14-8-18-23(3)20-14/h4-8H,9H2,1-3H3,(H,19,20,25)
• InChIKey: XORZKIKXSKMJAT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.827432
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4074153
• LogD (pH = 7.4): 1.4072845
• Log P: 1.407439
• 摩尔折射率: 119.7439 cm^3
• 极化性: 37.271114 Å^3
• 极化表面积: 103.66 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.03
• LOG S: -2.64
• 极化表面积: 103.66 Å^2
• 可自由旋转的化学键: 4