methyl 1-{[(2-methyl-2H-1,2,3-triazol-4-yl)carbamoyl]methyl}-1H-indazole-3-carboxylate

• ChemBase编号: 499523
• 分子式: C14H14N6O3
• 平均质量: 314.29936
• 单一同位素质量: 314.11273834
• SMILES: c1(nn(c2c1cccc2)CC(=O)Nc1nn(nc1)C)C(=O)OC
• Canonical SMILES: COC(=O)c1nn(c2c1cccc2)CC(=O)Nc1cnn(n1)C
• InChI: InChI=1S/C14H14N6O3/c1-19-15-7-11(17-19)16-12(21)8-20-10-6-4-3-5-9(10)13(18-20)14(22)23-2/h3-7H,8H2,1-2H3,(H,16,17,21)
• InChIKey: KEZMBDNEUNPUQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-{[(2-methyl-2H-1,2,3-triazol-4-yl)carbamoyl]methyl}-1H-indazole-3-carboxylate
• IUPAC传统名: methyl 1-{[(2-methyl-1,2,3-triazol-4-yl)carbamoyl]methyl}indazole-3-carboxylate
• 别名: methyl 1-{2-[(2-methyl-2H-1,2,3-triazol-4-yl)amino]-2-oxoethyl}-1H-indazole-3-carboxylate

理论计算性质

JChem

• Log P: 0.8682137
• 摩尔折射率: 105.4498 cm^3
• 极化性: 31.285707 Å^3
• 极化表面积: 103.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 10.827431
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8682117
• LogD (pH = 7.4): 0.8680595

Provided by Chembridge

• Log P: 1.19
• LOG S: -2.39
• 极化表面积: 103.93 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 1