2-[5-(2,6-dimethoxyphenyl)-1H-indazol-1-yl]-N-(1-methyl-1H-1,2,3-triazol-4-yl)acetamide

• ChemBase编号: 758832
• 分子式: C20H20N6O3
• 平均质量: 392.4112
• 单一同位素质量: 392.15968853
• SMILES: n1(ncc2c1ccc(c1c(OC)cccc1OC)c2)CC(=O)Nc1nnn(c1)C
• Canonical SMILES: COc1cccc(c1c1ccc2c(c1)cnn2CC(=O)Nc1nnn(c1)C)OC
• InChI: InChI=1S/C20H20N6O3/c1-25-11-18(23-24-25)22-19(27)12-26-15-8-7-13(9-14(15)10-21-26)20-16(28-2)5-4-6-17(20)29-3/h4-11H,12H2,1-3H3,(H,22,27)
• InChIKey: XNRUZBTUALRSBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(2,6-dimethoxyphenyl)-1H-indazol-1-yl]-N-(1-methyl-1H-1,2,3-triazol-4-yl)acetamide
• IUPAC传统名: 2-[5-(2,6-dimethoxyphenyl)indazol-1-yl]-N-(1-methyl-1,2,3-triazol-4-yl)acetamide
• 别名: 2-[5-(2,6-dimethoxyphenyl)-1H-indazol-1-yl]-N-(1-methyl-1H-1,2,3-triazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 10.844387
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.3055809
• LogD (pH = 7.4): 2.3054452
• Log P: 2.3055935
• 摩尔折射率: 131.2875 cm^3
• 极化性: 42.793003 Å^3
• 极化表面积: 96.09 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: 6
• 质子供体: 1
• Log P: 1.11
• LOG S: -3.01
• 极化表面积: 96.09 Å^2
• 可自由旋转的化学键: 6