2-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)-N-[1-methyl-4-(pyridin-3-yloxy)-1H-indazol-3-yl]acetamide

• ChemBase编号: 583381
• 分子式: C17H16N8O2
• 平均质量: 364.36134
• 单一同位素质量: 364.13962179
• SMILES: c1(nn(c2c1c(Oc1cnccc1)ccc2)C)NC(=O)Cn1nnnc1C
• Canonical SMILES: O=C(Nc1nn(c2c1c(ccc2)Oc1cccnc1)C)Cn1nnnc1C
• InChI: InChI=1S/C17H16N8O2/c1-11-20-22-23-25(11)10-15(26)19-17-16-13(24(2)21-17)6-3-7-14(16)27-12-5-4-8-18-9-12/h3-9H,10H2,1-2H3,(H,19,21,26)
• InChIKey: CWHPBEODUKVVCD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.02702
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.66505677
• LogD (pH = 7.4): 0.71114445
• Log P: 0.71187186
• 摩尔折射率: 121.9657 cm^3
• 极化性: 37.16367 Å^3
• 极化表面积: 112.64 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: 7
• 质子供体: 1
• Log P: 1.46
• LOG S: -3.1
• 极化表面积: 112.64 Å^2
• 可自由旋转的化学键: 5